4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide

C19H18ClN5O2 — CID 55825029

IUPAC4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)c2)n[nH]1
InChIInChI=1S/C19H18ClN5O2/c1-12-22-18(25-24-12)14-3-2-4-16(11-14)23-17(26)9-10-21-19(27)13-5-7-15(20)8-6-13/h2-8,11H,9-10H2,1H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyDUOHHXBVURJTMF-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.19
Rot. Bonds6

About 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide

4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide (PubChem CID 55825029) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide
PubChem CID55825029
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide
SMILESCc1nc(-c2cccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)c2)n[nH]1
InChIInChI=1S/C19H18ClN5O2/c1-12-22-18(25-24-12)14-3-2-4-16(11-14)23-17(26)9-10-21-19(27)13-5-7-15(20)8-6-13/h2-8,11H,9-10H2,1H3,(H,21,27)(H,23,26)(H,22,24,25)
InChIKeyDUOHHXBVURJTMF-UHFFFAOYSA-N
XLogP3.19
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[3-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-3-oxopropyl]benzamide
CID 30858687
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N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(propan-2-ylamino)propanamide
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2-(cyclopropylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928278
4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide (CID 55825029) is 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide is Cc1nc(-c2cccc(NC(=O)CCNC(=O)c3ccc(Cl)cc3)c2)n[nH]1.
What is the InChIKey of 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide?
The InChIKey is DUOHHXBVURJTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-12-22-18(25-24-12)14-3-2-4-16(11-14)23-17(26)9-10-21-19(27)13-5-7-15(20)8-6-13/h2-8,11H,9-10H2,1H3,(H,21,27)(H,23,26)(H,22,24,25).
What are the key properties of 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide?
4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide has a molecular weight of 383.84 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55825029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).