N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C18H19N5OS — CID 3166942

IUPACN-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H19N5OS/c1-11-5-4-6-12(2)15(11)20-17(24)13(3)25-18-21-16(22-23-18)14-7-9-19-10-8-14/h4-10,13H,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyNZCVXIXDDNWONL-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.60
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 3166942) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID3166942
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC NameN-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(C)c1NC(=O)C(C)Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H19N5OS/c1-11-5-4-6-12(2)15(11)20-17(24)13(3)25-18-21-16(22-23-18)14-7-9-19-10-8-14/h4-10,13H,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyNZCVXIXDDNWONL-UHFFFAOYSA-N
XLogP3.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 3166942) is N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1cccc(C)c1NC(=O)C(C)Sc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is NZCVXIXDDNWONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-5-4-6-12(2)15(11)20-17(24)13(3)25-18-21-16(22-23-18)14-7-9-19-10-8-14/h4-10,13H,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 353.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 3166942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).