2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine

C16H24N4S — CID 64625634

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccccc1)C(C)Sc1nnc(C)n1C
InChIInChI=1S/C16H24N4S/c1-5-11-17-15(14-9-7-6-8-10-14)12(2)21-16-19-18-13(3)20(16)4/h6-10,12,15,17H,5,11H2,1-4H3
InChIKeyVDJGNLHEFOALNX-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.35
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine (PubChem CID 64625634) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine
PubChem CID64625634
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccccc1)C(C)Sc1nnc(C)n1C
InChIInChI=1S/C16H24N4S/c1-5-11-17-15(14-9-7-6-8-10-14)12(2)21-16-19-18-13(3)20(16)4/h6-10,12,15,17H,5,11H2,1-4H3
InChIKeyVDJGNLHEFOALNX-UHFFFAOYSA-N
XLogP3.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine (CID 64625634) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine is CCCNC(c1ccccc1)C(C)Sc1nnc(C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine?
The InChIKey is VDJGNLHEFOALNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-5-11-17-15(14-9-7-6-8-10-14)12(2)21-16-19-18-13(3)20(16)4/h6-10,12,15,17H,5,11H2,1-4H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine has a molecular weight of 304.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine is sourced from PubChem (CID 64625634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).