[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C16H22N4S — CID 63314947

IUPAC[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)c1ccc(CSc2nnc(CN)n2C2CC2)cc1
InChIInChI=1S/C16H22N4S/c1-11(2)13-5-3-12(4-6-13)10-21-16-19-18-15(9-17)20(16)14-7-8-14/h3-6,11,14H,7-10,17H2,1-2H3
InChIKeyKMUKZUHPPQITCZ-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.49
Rot. Bonds6

About [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314947) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314947
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)c1ccc(CSc2nnc(CN)n2C2CC2)cc1
InChIInChI=1S/C16H22N4S/c1-11(2)13-5-3-12(4-6-13)10-21-16-19-18-15(9-17)20(16)14-7-8-14/h3-6,11,14H,7-10,17H2,1-2H3
InChIKeyKMUKZUHPPQITCZ-UHFFFAOYSA-N
XLogP3.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314947) is [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CC(C)c1ccc(CSc2nnc(CN)n2C2CC2)cc1.
What is the InChIKey of [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is KMUKZUHPPQITCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-11(2)13-5-3-12(4-6-13)10-21-16-19-18-15(9-17)20(16)14-7-8-14/h3-6,11,14H,7-10,17H2,1-2H3.
What are the key properties of [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 302.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).