N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide

C18H12ClN5OS — CID 90149414

IUPACN-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1)c1cscn1
InChIInChI=1S/C18H12ClN5OS/c19-13-5-1-11(2-6-13)16-22-17(24-23-16)12-3-7-14(8-4-12)21-18(25)15-9-26-10-20-15/h1-10H,(H,21,25)(H,22,23,24)
InChIKeyWEPUJIDPUQRUIV-UHFFFAOYSA-N
MW381.85 g/mol
LogP4.50
Rot. Bonds4

About N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide

N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 90149414) has the molecular formula C18H12ClN5OS and a molecular weight of 381.85 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID90149414
Molecular FormulaC18H12ClN5OS
Molecular Weight381.85 g/mol
Exact Mass381.05
IUPAC NameN-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1)c1cscn1
InChIInChI=1S/C18H12ClN5OS/c19-13-5-1-11(2-6-13)16-22-17(24-23-16)12-3-7-14(8-4-12)21-18(25)15-9-26-10-20-15/h1-10H,(H,21,25)(H,22,23,24)
InChIKeyWEPUJIDPUQRUIV-UHFFFAOYSA-N
XLogP4.50
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 90149414) is N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1)c1cscn1.
What is the InChIKey of N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WEPUJIDPUQRUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5OS/c19-13-5-1-11(2-6-13)16-22-17(24-23-16)12-3-7-14(8-4-12)21-18(25)15-9-26-10-20-15/h1-10H,(H,21,25)(H,22,23,24).
What are the key properties of N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide?
N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 381.85 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90149414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).