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

C14H18N4S2 — CID 63314684

IUPAC[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCSc1ccc(CSc2nnc(CN)n2C2CC2)cc1
InChIInChI=1S/C14H18N4S2/c1-19-12-6-2-10(3-7-12)9-20-14-17-16-13(8-15)18(14)11-4-5-11/h2-3,6-7,11H,4-5,8-9,15H2,1H3
InChIKeySORGOGQFOAKNBO-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.09
Rot. Bonds6

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

[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314684) has the molecular formula C14H18N4S2 and a molecular weight of 306.46 g/mol. Its IUPAC name is [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314684
Molecular FormulaC14H18N4S2
Molecular Weight306.46 g/mol
Exact Mass306.10
IUPAC Name[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCSc1ccc(CSc2nnc(CN)n2C2CC2)cc1
InChIInChI=1S/C14H18N4S2/c1-19-12-6-2-10(3-7-12)9-20-14-17-16-13(8-15)18(14)11-4-5-11/h2-3,6-7,11H,4-5,8-9,15H2,1H3
InChIKeySORGOGQFOAKNBO-UHFFFAOYSA-N
XLogP3.09
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314684) is [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CSc1ccc(CSc2nnc(CN)n2C2CC2)cc1.
What is the InChIKey of [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is SORGOGQFOAKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S2/c1-19-12-6-2-10(3-7-12)9-20-14-17-16-13(8-15)18(14)11-4-5-11/h2-3,6-7,11H,4-5,8-9,15H2,1H3.
What are the key properties of [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 306.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).