3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide

C21H14Cl3N5O2S — CID 18376976

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cncn2)c1Cl
InChIInChI=1S/C21H14Cl3N5O2S/c22-13-1-4-15(5-2-13)27-20(30)16-7-14(23)3-6-17(16)28-21(31)19-18(24)12(9-32-19)8-29-11-25-10-26-29/h1-7,9-11H,8H2,(H,27,30)(H,28,31)
InChIKeyAYGOWKYTIJMKLX-UHFFFAOYSA-N
MW506.80 g/mol
LogP5.85
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide (PubChem CID 18376976) has the molecular formula C21H14Cl3N5O2S and a molecular weight of 506.80 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide
PubChem CID18376976
Molecular FormulaC21H14Cl3N5O2S
Molecular Weight506.80 g/mol
Exact Mass504.99
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cncn2)c1Cl
InChIInChI=1S/C21H14Cl3N5O2S/c22-13-1-4-15(5-2-13)27-20(30)16-7-14(23)3-6-17(16)28-21(31)19-18(24)12(9-32-19)8-29-11-25-10-26-29/h1-7,9-11H,8H2,(H,27,30)(H,28,31)
InChIKeyAYGOWKYTIJMKLX-UHFFFAOYSA-N
XLogP5.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376618
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(2H-1,2,3,4-tetrazol-2-ylmethyl)thiophene-2-carboxamide
CID 18376696
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376827
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)thiophene-2-carboxamide
CID 18376921
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)thiophene-2-carboxamide
CID 18377003
N-(5-chloro-2-methylphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410516
N-(4-Chlorophenyl)-2-{[(3-chlorophenyl)methyl]sulfanyl}-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419089
N-(4-chlorophenyl)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16372600
N-(5-chloro-2-methylphenyl)-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410525
5-chloro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(tetrazol-1-yl)benzamide
CID 40213568
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 55908671
5-[(2-chlorobenzoyl)amino]-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylthiophene-2-carboxamide
CID 56037486

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide (CID 18376976) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cncn2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide?
The InChIKey is AYGOWKYTIJMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N5O2S/c22-13-1-4-15(5-2-13)27-20(30)16-7-14(23)3-6-17(16)28-21(31)19-18(24)12(9-32-19)8-29-11-25-10-26-29/h1-7,9-11H,8H2,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide has a molecular weight of 506.80 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).