4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine

C9H20N4S — CID 56991907

IUPAC4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine
SMILESCCCCCCCN1C=NN(S)C1N
InChIInChI=1S/C9H20N4S/c1-2-3-4-5-6-7-12-8-11-13(14)9(12)10/h8-9,14H,2-7,10H2,1H3
InChIKeyNTEOBHJQBRDOBE-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.60
Rot. Bonds6

About 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine

4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine (PubChem CID 56991907) has the molecular formula C9H20N4S and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine
PubChem CID56991907
Molecular FormulaC9H20N4S
Molecular Weight216.35 g/mol
Exact Mass216.14
IUPAC Name4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine
SMILESCCCCCCCN1C=NN(S)C1N
InChIInChI=1S/C9H20N4S/c1-2-3-4-5-6-7-12-8-11-13(14)9(12)10/h8-9,14H,2-7,10H2,1H3
InChIKeyNTEOBHJQBRDOBE-UHFFFAOYSA-N
XLogP1.60
TPSA44.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-nonyl-2H-imidazol-2-amine
CID 174918216
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
CID 69383296
1-heptadecyl-2-methyl-3-tridecyl-2H-imidazole
CID 69393888
2-methyl-1,3-dioctyl-2H-imidazole
CID 21393912
2-methyl-1-nonadecyl-3-pentyl-2H-imidazole
CID 69387519
1,3-diheptyl-2-methyl-2H-imidazole
CID 69394446
1,3-didecyl-2-methyl-2H-imidazole
CID 3018046
1-hexyl-2-methyl-3-tetradecyl-2H-imidazole
CID 69392459
1-decyl-2-methyl-3-pentyl-2H-imidazole
CID 69391590
1-decyl-2-methyl-3-tridecyl-2H-imidazole
CID 69388587
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
4-butyl-3-ethyl-2-methyl-3H-1,2,4-triazole
CID 69381874

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine?
The IUPAC name of 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine (CID 56991907) is 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine?
The canonical SMILES for 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine is CCCCCCCN1C=NN(S)C1N.
What is the InChIKey of 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine?
The InChIKey is NTEOBHJQBRDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S/c1-2-3-4-5-6-7-12-8-11-13(14)9(12)10/h8-9,14H,2-7,10H2,1H3.
What are the key properties of 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine?
4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine has a molecular weight of 216.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-sulfanyl-3H-1,2,4-triazol-3-amine is sourced from PubChem (CID 56991907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).