[4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine

C12H22N4S — CID 43530243

IUPAC[4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C12H22N4S/c1-2-3-9-4-5-10(7-13)11(6-9)17-12-14-8-15-16-12/h8-11H,2-7,13H2,1H3,(H,14,15,16)
InChIKeyPCSOISBYLSVWIP-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.44
Rot. Bonds5

About [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine

[4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (PubChem CID 43530243) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
PubChem CID43530243
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name[4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2ncn[nH]2)C1
InChIInChI=1S/C12H22N4S/c1-2-3-9-4-5-10(7-13)11(6-9)17-12-14-8-15-16-12/h8-11H,2-7,13H2,1H3,(H,14,15,16)
InChIKeyPCSOISBYLSVWIP-UHFFFAOYSA-N
XLogP2.44
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The IUPAC name of [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine (CID 43530243) is [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The canonical SMILES for [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is CCCC1CCC(CN)C(Sc2ncn[nH]2)C1.
What is the InChIKey of [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
The InChIKey is PCSOISBYLSVWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-2-3-9-4-5-10(7-13)11(6-9)17-12-14-8-15-16-12/h8-11H,2-7,13H2,1H3,(H,14,15,16).
What are the key properties of [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine?
[4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine has a molecular weight of 254.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexyl]methanamine is sourced from PubChem (CID 43530243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).