N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

C20H14ClN5O2S — CID 37122573

IUPACN-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H14ClN5O2S/c21-16-8-3-13(10-17(16)25-20(28)18-2-1-9-29-18)19(27)24-14-4-6-15(7-5-14)26-12-22-11-23-26/h1-12H,(H,24,27)(H,25,28)
InChIKeyXSSIWVQEMQXVJH-UHFFFAOYSA-N
MW423.89 g/mol
LogP4.49
Rot. Bonds5

About N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 37122573) has the molecular formula C20H14ClN5O2S and a molecular weight of 423.89 g/mol. Its IUPAC name is N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID37122573
Molecular FormulaC20H14ClN5O2S
Molecular Weight423.89 g/mol
Exact Mass423.06
IUPAC NameN-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H14ClN5O2S/c21-16-8-3-13(10-17(16)25-20(28)18-2-1-9-29-18)19(27)24-14-4-6-15(7-5-14)26-12-22-11-23-26/h1-12H,(H,24,27)(H,25,28)
InChIKeyXSSIWVQEMQXVJH-UHFFFAOYSA-N
XLogP4.49
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 37121591
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-[[3-(tetrazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34548469
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
N-[2-chloro-5-[[2-fluoro-5-(tetrazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55813793
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
N-[2-chloro-5-[[4-(pyridin-3-ylmethylsulfanyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 46669143
N-[4-[[4-(tetrazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9450376
2-chloro-N-[4-(1,2,4-triazol-1-yl)phenyl]pyridine-4-carboxamide
CID 30765929
N-[2-chloro-5-[(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 55826534
N-[2-chloro-5-[[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 30860283
3-(thiophen-2-ylmethoxy)-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55670767

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 37122573) is N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is XSSIWVQEMQXVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2S/c21-16-8-3-13(10-17(16)25-20(28)18-2-1-9-29-18)19(27)24-14-4-6-15(7-5-14)26-12-22-11-23-26/h1-12H,(H,24,27)(H,25,28).
What are the key properties of N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 423.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 37122573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).