5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine

C9H16N4 — CID 5204120

IUPAC5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C9H16N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,10,11,12,13)
InChIKeyDXXUBNJMWBFGJH-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.51
Rot. Bonds2

About 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine

5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine (PubChem CID 5204120) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine
PubChem CID5204120
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(CC2CCCCC2)n1
InChIInChI=1S/C9H16N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,10,11,12,13)
InChIKeyDXXUBNJMWBFGJH-UHFFFAOYSA-N
XLogP1.51
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine (CID 5204120) is 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(CC2CCCCC2)n1.
What is the InChIKey of 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is DXXUBNJMWBFGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,10,11,12,13).
What are the key properties of 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine?
5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 180.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 5204120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).