5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine

C14H18N6S — CID 17077281

IUPAC5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
SMILESNn1c(NN=C2CCCC2)nnc1SCc1ccccc1
InChIInChI=1S/C14H18N6S/c15-20-13(17-16-12-8-4-5-9-12)18-19-14(20)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,15H2,(H,17,18)
InChIKeyXRWIBSQPSWDNLH-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.63
Rot. Bonds5

About 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine

5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine (PubChem CID 17077281) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine.

Molecular Properties

Compound Name5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
PubChem CID17077281
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
SMILESNn1c(NN=C2CCCC2)nnc1SCc1ccccc1
InChIInChI=1S/C14H18N6S/c15-20-13(17-16-12-8-4-5-9-12)18-19-14(20)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,15H2,(H,17,18)
InChIKeyXRWIBSQPSWDNLH-UHFFFAOYSA-N
XLogP2.63
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-(cyclohexylideneamino)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077214
3-N-(cyclohexylideneamino)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole-3,4-diamine
CID 17077212
5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077283
5-[(2-chlorophenyl)methylsulfanyl]-3-N-(cyclohexylideneamino)-1,2,4-triazole-3,4-diamine
CID 17077204
5-benzylsulfanyl-3-N-[(Z)-1-phenylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 28693681
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17077182
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17077256
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17077191
5-[(4-fluorophenyl)methylsulfanyl]-3-N-[(Z)-1-phenylpropylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076188
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17077241
5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076728
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 17077227

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine?
The IUPAC name of 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine (CID 17077281) is 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine.
What is the SMILES notation for 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine?
The canonical SMILES for 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine is Nn1c(NN=C2CCCC2)nnc1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine?
The InChIKey is XRWIBSQPSWDNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c15-20-13(17-16-12-8-4-5-9-12)18-19-14(20)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,15H2,(H,17,18).
What are the key properties of 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine?
5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine has a molecular weight of 302.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-N-(cyclopentylideneamino)-1,2,4-triazole-3,4-diamine is sourced from PubChem (CID 17077281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).