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

C13H14N6S2 — CID 47015646

IUPAC3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ncnc3sc4c(c23)CCCC4)n1N
InChIInChI=1S/C13H14N6S2/c1-7-17-18-13(19(7)14)21-12-10-8-4-2-3-5-9(8)20-11(10)15-6-16-12/h6H,2-5,14H2,1H3
InChIKeyVCGUCOSFPLIVJB-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.34
Rot. Bonds2

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

3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 47015646) has the molecular formula C13H14N6S2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID47015646
Molecular FormulaC13H14N6S2
Molecular Weight318.43 g/mol
Exact Mass318.07
IUPAC Name3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
SMILESCc1nnc(Sc2ncnc3sc4c(c23)CCCC4)n1N
InChIInChI=1S/C13H14N6S2/c1-7-17-18-13(19(7)14)21-12-10-8-4-2-3-5-9(8)20-11(10)15-6-16-12/h6H,2-5,14H2,1H3
InChIKeyVCGUCOSFPLIVJB-UHFFFAOYSA-N
XLogP2.34
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 9340316
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 39772175
4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9110330
4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9336869
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
5-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 736290
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
2-(4-methoxyphenyl)-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,3,4-oxadiazole
CID 9334032
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 4846404
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine (CID 47015646) is 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine is Cc1nnc(Sc2ncnc3sc4c(c23)CCCC4)n1N.
What is the InChIKey of 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is VCGUCOSFPLIVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S2/c1-7-17-18-13(19(7)14)21-12-10-8-4-2-3-5-9(8)20-11(10)15-6-16-12/h6H,2-5,14H2,1H3.
What are the key properties of 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine?
3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 318.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 47015646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).