3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline

C30H24Cl2N8S2 — CID 166346198

IUPAC3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(Sc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H24Cl2N8S2/c1-39(2)18-7-5-6-17(14-18)27-37-38-30(40(27)19-10-11-21(31)22(32)15-19)42-29-25-20-8-3-4-9-24(20)41-28(25)35-26(36-29)23-16-33-12-13-34-23/h5-7,10-16H,3-4,8-9H2,1-2H3
InChIKeyZHHOGHSZFMLGOK-UHFFFAOYSA-N
MW631.62 g/mol
LogP7.80
Rot. Bonds6

About 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline

3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 166346198) has the molecular formula C30H24Cl2N8S2 and a molecular weight of 631.62 g/mol. Its IUPAC name is 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID166346198
Molecular FormulaC30H24Cl2N8S2
Molecular Weight631.62 g/mol
Exact Mass630.09
IUPAC Name3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(Sc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)n2-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C30H24Cl2N8S2/c1-39(2)18-7-5-6-17(14-18)27-37-38-30(40(27)19-10-11-21(31)22(32)15-19)42-29-25-20-8-3-4-9-24(20)41-28(25)35-26(36-29)23-16-33-12-13-34-23/h5-7,10-16H,3-4,8-9H2,1-2H3
InChIKeyZHHOGHSZFMLGOK-UHFFFAOYSA-N
XLogP7.80
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.62
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275285
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133275310
(3S)-3-[[4-(3,4-dichlorophenyl)-5-[3-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25393300
3-tert-butyl-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369608
4-(2-methoxyethylsulfanyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133327251
4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline
CID 24661854
12-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 51285644
(2S,5R)-2,5-dimethyl-4-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)morpholine
CID 100665251
1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 48930494
3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 3964093
10-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29463547
2-(2-methylphenyl)-5-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1,3,4-oxadiazole
CID 29106806

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 166346198) is 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2nnc(Sc3nc(-c4cnccn4)nc4sc5c(c34)CCCC5)n2-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is ZHHOGHSZFMLGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N8S2/c1-39(2)18-7-5-6-17(14-18)27-37-38-30(40(27)19-10-11-21(31)22(32)15-19)42-29-25-20-8-3-4-9-24(20)41-28(25)35-26(36-29)23-16-33-12-13-34-23/h5-7,10-16H,3-4,8-9H2,1-2H3.
What are the key properties of 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 631.62 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dichlorophenyl)-5-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 166346198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).