4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

C19H19ClN4OS — CID 139360832

IUPAC4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)ccc1Cl
InChIInChI=1S/C19H19ClN4OS/c1-12-9-15(7-8-17(12)20)18(25)22-16-6-4-5-14(10-16)13(2)26-19-23-21-11-24(19)3/h4-11,13H,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyHYIRKFGAXMNHEA-ZDUSSCGKSA-N
MW386.91 g/mol
LogP4.88
Rot. Bonds5

About 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (PubChem CID 139360832) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
PubChem CID139360832
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)ccc1Cl
InChIInChI=1S/C19H19ClN4OS/c1-12-9-15(7-8-17(12)20)18(25)22-16-6-4-5-14(10-16)13(2)26-19-23-21-11-24(19)3/h4-11,13H,1-3H3,(H,22,25)/t13-/m0/s1
InChIKeyHYIRKFGAXMNHEA-ZDUSSCGKSA-N
XLogP4.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The IUPAC name of 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (CID 139360832) is 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The InChIKey is HYIRKFGAXMNHEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-12-9-15(7-8-17(12)20)18(25)22-16-6-4-5-14(10-16)13(2)26-19-23-21-11-24(19)3/h4-11,13H,1-3H3,(H,22,25)/t13-/m0/s1.
What are the key properties of 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide has a molecular weight of 386.91 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is sourced from PubChem (CID 139360832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).