4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

C9H16N4S — CID 104602654

IUPAC4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCn1ncnc1SC1CCC(N)CC1
InChIInChI=1S/C9H16N4S/c1-13-9(11-6-12-13)14-8-4-2-7(10)3-5-8/h6-8H,2-5,10H2,1H3
InChIKeyGXBGUSWYYSBUMF-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.18
Rot. Bonds2

About 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 104602654) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
PubChem CID104602654
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESCn1ncnc1SC1CCC(N)CC1
InChIInChI=1S/C9H16N4S/c1-13-9(11-6-12-13)14-8-4-2-7(10)3-5-8/h6-8H,2-5,10H2,1H3
InChIKeyGXBGUSWYYSBUMF-UHFFFAOYSA-N
XLogP1.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (CID 104602654) is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is Cn1ncnc1SC1CCC(N)CC1.
What is the InChIKey of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is GXBGUSWYYSBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-13-9(11-6-12-13)14-8-4-2-7(10)3-5-8/h6-8H,2-5,10H2,1H3.
What are the key properties of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 212.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 104602654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).