3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole

C14H19N3OS — CID 91649077

IUPAC3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole
SMILESCCC(c1ccccc1)S(=O)Cc1nnc(C)n1C
InChIInChI=1S/C14H19N3OS/c1-4-13(12-8-6-5-7-9-12)19(18)10-14-16-15-11(2)17(14)3/h5-9,13H,4,10H2,1-3H3
InChIKeyHFKXKSXPQBCOTQ-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.52
Rot. Bonds5

About 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole

3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole (PubChem CID 91649077) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole
PubChem CID91649077
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole
SMILESCCC(c1ccccc1)S(=O)Cc1nnc(C)n1C
InChIInChI=1S/C14H19N3OS/c1-4-13(12-8-6-5-7-9-12)19(18)10-14-16-15-11(2)17(14)3/h5-9,13H,4,10H2,1-3H3
InChIKeyHFKXKSXPQBCOTQ-UHFFFAOYSA-N
XLogP2.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole (CID 91649077) is 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole is CCC(c1ccccc1)S(=O)Cc1nnc(C)n1C.
What is the InChIKey of 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole?
The InChIKey is HFKXKSXPQBCOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-13(12-8-6-5-7-9-12)19(18)10-14-16-15-11(2)17(14)3/h5-9,13H,4,10H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole?
3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(1-phenylpropylsulfinylmethyl)-1,2,4-triazole is sourced from PubChem (CID 91649077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).