N-heptan-2-yl-1H-1,2,4-triazol-5-amine

C9H18N4 — CID 130433560

IUPACN-heptan-2-yl-1H-1,2,4-triazol-5-amine
SMILESCCCCCC(C)Nc1ncn[nH]1
InChIInChI=1S/C9H18N4/c1-3-4-5-6-8(2)12-9-10-7-11-13-9/h7-8H,3-6H2,1-2H3,(H2,10,11,12,13)
InChIKeyXPKUUPQTCDHIDE-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.19
Rot. Bonds6

About N-heptan-2-yl-1H-1,2,4-triazol-5-amine

N-heptan-2-yl-1H-1,2,4-triazol-5-amine (PubChem CID 130433560) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is N-heptan-2-yl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-heptan-2-yl-1H-1,2,4-triazol-5-amine
PubChem CID130433560
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC NameN-heptan-2-yl-1H-1,2,4-triazol-5-amine
SMILESCCCCCC(C)Nc1ncn[nH]1
InChIInChI=1S/C9H18N4/c1-3-4-5-6-8(2)12-9-10-7-11-13-9/h7-8H,3-6H2,1-2H3,(H2,10,11,12,13)
InChIKeyXPKUUPQTCDHIDE-UHFFFAOYSA-N
XLogP2.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-5-tetradecylamino-4H-1,2,4-triazol-1-ium chloride
CID 139049319
3-N-octyl-1H-1,2,4-triazole-3,5-diamine
CID 21858051
1-cyclohexyl-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 3500979
N3-Cyclohexyl-1H-1,2,4-triazole-3,5-diamine
CID 14547512
N-propyl-1H-1,2,4-triazol-5-amine;hydrochloride
CID 17934834
N-propyl-1H-1,2,4-triazol-5-amine
CID 17934835
N-propan-2-yl-1H-1,2,4-triazol-5-amine
CID 20738483
(3-Methyl-butyl)-(2H-[1,2,4]triazol-3-yl)-amine
CID 57910169
2-cyclohexyl-N-ethyl-1,2,4-triazol-3-amine
CID 58883308
1-cyclohexyl-N-ethyl-1,2,4-triazol-3-amine
CID 58883347
2-cyclohexyl-3-N-ethyl-1H-1,2,4-triazol-2-ium-3,5-diamine
CID 60120692
1-(1,2,4-Triazol-1-yl)undecan-3-amine
CID 67858312

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-heptan-2-yl-1H-1,2,4-triazol-5-amine (CID 130433560) is N-heptan-2-yl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-heptan-2-yl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-heptan-2-yl-1H-1,2,4-triazol-5-amine is CCCCCC(C)Nc1ncn[nH]1.
What is the InChIKey of N-heptan-2-yl-1H-1,2,4-triazol-5-amine?
The InChIKey is XPKUUPQTCDHIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-3-4-5-6-8(2)12-9-10-7-11-13-9/h7-8H,3-6H2,1-2H3,(H2,10,11,12,13).
What are the key properties of N-heptan-2-yl-1H-1,2,4-triazol-5-amine?
N-heptan-2-yl-1H-1,2,4-triazol-5-amine has a molecular weight of 182.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 130433560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).