N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C19H18N6S — CID 18686820

IUPACN-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CNc2nc(-n3cncn3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N6S/c1-2-6-13(7-3-1)10-21-17-16-14-8-4-5-9-15(14)26-18(16)24-19(23-17)25-12-20-11-22-25/h1-3,6-7,11-12H,4-5,8-10H2,(H,21,23,24)
InChIKeyUDCKAIZAHMWAOV-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.76
Rot. Bonds4

About N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18686820) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18686820
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC NameN-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1ccc(CNc2nc(-n3cncn3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N6S/c1-2-6-13(7-3-1)10-21-17-16-14-8-4-5-9-15(14)26-18(16)24-19(23-17)25-12-20-11-22-25/h1-3,6-7,11-12H,4-5,8-10H2,(H,21,23,24)
InChIKeyUDCKAIZAHMWAOV-UHFFFAOYSA-N
XLogP3.76
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid
CID 23497404
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460336
N-benzyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 2042445
N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687014
N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460405
5-chloro-6-methyl-N-[(3-nitrophenyl)methyl]-2-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686816
N-[(4-methylphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2685915
10-benzyl-N-[(2-chlorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965954
N-(2-phenylethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686833
N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55680635

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18686820) is N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1ccc(CNc2nc(-n3cncn3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UDCKAIZAHMWAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-2-6-13(7-3-1)10-21-17-16-14-8-4-5-9-15(14)26-18(16)24-19(23-17)25-12-20-11-22-25/h1-3,6-7,11-12H,4-5,8-10H2,(H,21,23,24).
What are the key properties of N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 362.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).