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

C21H16Cl3N5O2S — CID 18376664

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CN=CN2)c1Cl
InChIInChI=1S/C21H16Cl3N5O2S/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/h1-7,9-10H,8,11H2,(H,25,26)(H,27,30)(H,28,31)
InChIKeyDWVGKJBLRVTHSK-UHFFFAOYSA-N
MW508.82 g/mol
LogP5.52
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 18376664) has the molecular formula C21H16Cl3N5O2S and a molecular weight of 508.82 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide
PubChem CID18376664
Molecular FormulaC21H16Cl3N5O2S
Molecular Weight508.82 g/mol
Exact Mass507.01
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CN=CN2)c1Cl
InChIInChI=1S/C21H16Cl3N5O2S/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/h1-7,9-10H,8,11H2,(H,25,26)(H,27,30)(H,28,31)
InChIKeyDWVGKJBLRVTHSK-UHFFFAOYSA-N
XLogP5.52
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide (CID 18376664) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(CN2CN=CN2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is DWVGKJBLRVTHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5O2S/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/h1-7,9-10H,8,11H2,(H,25,26)(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 508.82 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 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-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).