N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C23H21N5OS — CID 3137374

IUPACN-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H21N5OS/c1-16-10-12-19(13-11-16)25-22(29)17(2)30-23-27-26-21(18-7-6-14-24-15-18)28(23)20-8-4-3-5-9-20/h3-15,17H,1-2H3,(H,25,29)
InChIKeyGFEAGVLWWJFQAH-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.76
Rot. Bonds6

About N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 3137374) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID3137374
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC NameN-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H21N5OS/c1-16-10-12-19(13-11-16)25-22(29)17(2)30-23-27-26-21(18-7-6-14-24-15-18)28(23)20-8-4-3-5-9-20/h3-15,17H,1-2H3,(H,25,29)
InChIKeyGFEAGVLWWJFQAH-UHFFFAOYSA-N
XLogP4.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 3137374) is N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(-c3cccnc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is GFEAGVLWWJFQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-16-10-12-19(13-11-16)25-22(29)17(2)30-23-27-26-21(18-7-6-14-24-15-18)28(23)20-8-4-3-5-9-20/h3-15,17H,1-2H3,(H,25,29).
What are the key properties of N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 415.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 3137374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).