[4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C12H18N6S — CID 55204871

IUPAC[4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1nccn1CCSc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H18N6S/c1-9-14-4-5-17(9)6-7-19-12-16-15-11(8-13)18(12)10-2-3-10/h4-5,10H,2-3,6-8,13H2,1H3
InChIKeyNUZGKMBMKNQGAQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.37
Rot. Bonds6

About [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 55204871) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID55204871
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name[4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCc1nccn1CCSc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H18N6S/c1-9-14-4-5-17(9)6-7-19-12-16-15-11(8-13)18(12)10-2-3-10/h4-5,10H,2-3,6-8,13H2,1H3
InChIKeyNUZGKMBMKNQGAQ-UHFFFAOYSA-N
XLogP1.37
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 55204871) is [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is Cc1nccn1CCSc1nnc(CN)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is NUZGKMBMKNQGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-9-14-4-5-17(9)6-7-19-12-16-15-11(8-13)18(12)10-2-3-10/h4-5,10H,2-3,6-8,13H2,1H3.
What are the key properties of [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 278.38 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55204871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).