N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

C21H16ClN5O2S — CID 55822443

IUPACN-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)c2)n[nH]1
InChIInChI=1S/C21H16ClN5O2S/c1-12-23-19(27-26-12)13-4-2-5-15(10-13)24-20(28)14-7-8-16(22)17(11-14)25-21(29)18-6-3-9-30-18/h2-11H,1H3,(H,24,28)(H,25,29)(H,23,26,27)
InChIKeySKHPKKBKCXFVFQ-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.00
Rot. Bonds5

About N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 55822443) has the molecular formula C21H16ClN5O2S and a molecular weight of 437.91 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID55822443
Molecular FormulaC21H16ClN5O2S
Molecular Weight437.91 g/mol
Exact Mass437.07
IUPAC NameN-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)c2)n[nH]1
InChIInChI=1S/C21H16ClN5O2S/c1-12-23-19(27-26-12)13-4-2-5-15(10-13)24-20(28)14-7-8-16(22)17(11-14)25-21(29)18-6-3-9-30-18/h2-11H,1H3,(H,24,28)(H,25,29)(H,23,26,27)
InChIKeySKHPKKBKCXFVFQ-UHFFFAOYSA-N
XLogP5.00
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
3-acetamido-4-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 87011024
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
5-acetyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thiophene-2-carboxamide
CID 131930308
N-[2-chloro-5-[[3-(tetrazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34548469
N-[2-chloro-5-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 39043632
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049
3-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyridine-4-carboxamide
CID 131913057
4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235
N-[2-chloro-5-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 4784751

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 55822443) is N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is Cc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)c2)n[nH]1.
What is the InChIKey of N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is SKHPKKBKCXFVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S/c1-12-23-19(27-26-12)13-4-2-5-15(10-13)24-20(28)14-7-8-16(22)17(11-14)25-21(29)18-6-3-9-30-18/h2-11H,1H3,(H,24,28)(H,25,29)(H,23,26,27).
What are the key properties of N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 437.91 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55822443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).