N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine

C12H22N4S — CID 62579580

IUPACN-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine
SMILESCc1nc(SCCCNC2CCCCC2)n[nH]1
InChIInChI=1S/C12H22N4S/c1-10-14-12(16-15-10)17-9-5-8-13-11-6-3-2-4-7-11/h11,13H,2-9H2,1H3,(H,14,15,16)
InChIKeyBIRXDQWWJRZQPJ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.52
Rot. Bonds6

About N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine

N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine (PubChem CID 62579580) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine.

Molecular Properties

Compound NameN-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine
PubChem CID62579580
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC NameN-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine
SMILESCc1nc(SCCCNC2CCCCC2)n[nH]1
InChIInChI=1S/C12H22N4S/c1-10-14-12(16-15-10)17-9-5-8-13-11-6-3-2-4-7-11/h11,13H,2-9H2,1H3,(H,14,15,16)
InChIKeyBIRXDQWWJRZQPJ-UHFFFAOYSA-N
XLogP2.52
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
The IUPAC name of N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine (CID 62579580) is N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine.
What is the SMILES notation for N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
The canonical SMILES for N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine is Cc1nc(SCCCNC2CCCCC2)n[nH]1.
What is the InChIKey of N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
The InChIKey is BIRXDQWWJRZQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10-14-12(16-15-10)17-9-5-8-13-11-6-3-2-4-7-11/h11,13H,2-9H2,1H3,(H,14,15,16).
What are the key properties of N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine?
N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine has a molecular weight of 254.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]cyclohexanamine is sourced from PubChem (CID 62579580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).