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

C19H19N7S2 — CID 133275285

IUPAC4-[(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
SMILESCCn1c(C)nnc1Sc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H19N7S2/c1-3-26-11(2)24-25-19(26)28-18-15-12-6-4-5-7-14(12)27-17(15)22-16(23-18)13-10-20-8-9-21-13/h8-10H,3-7H2,1-2H3
InChIKeyBTDDOAWYFGUNMJ-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.10
Rot. Bonds4

About 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

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 (PubChem CID 133275285) has the molecular formula C19H19N7S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID133275285
Molecular FormulaC19H19N7S2
Molecular Weight409.54 g/mol
Exact Mass409.11
IUPAC Name4-[(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
SMILESCCn1c(C)nnc1Sc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C19H19N7S2/c1-3-26-11(2)24-25-19(26)28-18-15-12-6-4-5-7-14(12)27-17(15)22-16(23-18)13-10-20-8-9-21-13/h8-10H,3-7H2,1-2H3
InChIKeyBTDDOAWYFGUNMJ-UHFFFAOYSA-N
XLogP4.10
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
4-(2-methoxyethylsulfanyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133327251
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
N-ethyl-10-pyrazin-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 62189359
(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
N'-tert-butyl-N-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 133289620
1-(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 48930494
N-(4-methylsulfanylbutyl)-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133311451
3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
CID 47015646
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(C)nnc1Sc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 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?
The InChIKey is BTDDOAWYFGUNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7S2/c1-3-26-11(2)24-25-19(26)28-18-15-12-6-4-5-7-14(12)27-17(15)22-16(23-18)13-10-20-8-9-21-13/h8-10H,3-7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 409.54 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133275285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).