3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine

C14H21N5S — CID 19194701

IUPAC3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESCCCCCCCSc1nnc(-c2ccncc2)n1N
InChIInChI=1S/C14H21N5S/c1-2-3-4-5-6-11-20-14-18-17-13(19(14)15)12-7-9-16-10-8-12/h7-10H,2-6,11,15H2,1H3
InChIKeyDPUHYBLYJSQEMZ-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.12
Rot. Bonds8

About 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine

3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine (PubChem CID 19194701) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
PubChem CID19194701
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESCCCCCCCSc1nnc(-c2ccncc2)n1N
InChIInChI=1S/C14H21N5S/c1-2-3-4-5-6-11-20-14-18-17-13(19(14)15)12-7-9-16-10-8-12/h7-10H,2-6,11,15H2,1H3
InChIKeyDPUHYBLYJSQEMZ-UHFFFAOYSA-N
XLogP3.12
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-pentylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194699
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 937718
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 121238705
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7369444
3-(4-fluorophenyl)-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861692
4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one
CID 21422679

Frequently Asked Questions

What is the IUPAC name of 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine (CID 19194701) is 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine is CCCCCCCSc1nnc(-c2ccncc2)n1N.
What is the InChIKey of 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The InChIKey is DPUHYBLYJSQEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c1-2-3-4-5-6-11-20-14-18-17-13(19(14)15)12-7-9-16-10-8-12/h7-10H,2-6,11,15H2,1H3.
What are the key properties of 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine?
3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine has a molecular weight of 291.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 19194701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).