N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine

C15H22N4S — CID 63812975

IUPACN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2nnc(C)n2C)ccc1CNC(C)C
InChIInChI=1S/C15H22N4S/c1-10(2)16-9-13-6-7-14(8-11(13)3)20-15-18-17-12(4)19(15)5/h6-8,10,16H,9H2,1-5H3
InChIKeyLMIPSBXKNMULNT-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.08
Rot. Bonds5

About N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine

N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine (PubChem CID 63812975) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine
PubChem CID63812975
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine
SMILESCc1cc(Sc2nnc(C)n2C)ccc1CNC(C)C
InChIInChI=1S/C15H22N4S/c1-10(2)16-9-13-6-7-14(8-11(13)3)20-15-18-17-12(4)19(15)5/h6-8,10,16H,9H2,1-5H3
InChIKeyLMIPSBXKNMULNT-UHFFFAOYSA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine (CID 63812975) is N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine is Cc1cc(Sc2nnc(C)n2C)ccc1CNC(C)C.
What is the InChIKey of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine?
The InChIKey is LMIPSBXKNMULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-10(2)16-9-13-6-7-14(8-11(13)3)20-15-18-17-12(4)19(15)5/h6-8,10,16H,9H2,1-5H3.
What are the key properties of N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine?
N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine has a molecular weight of 290.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 63812975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).