N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

C16H11N5OS — CID 2290422

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ncn[nH]1
InChIInChI=1S/C16H11N5OS/c22-15(14-17-9-18-21-14)19-11-5-3-4-10(8-11)16-20-12-6-1-2-7-13(12)23-16/h1-9H,(H,19,22)(H,17,18,21)
InChIKeyNBDLJAMQXQALFG-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.33
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2290422) has the molecular formula C16H11N5OS and a molecular weight of 321.37 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID2290422
Molecular FormulaC16H11N5OS
Molecular Weight321.37 g/mol
Exact Mass321.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ncn[nH]1
InChIInChI=1S/C16H11N5OS/c22-15(14-17-9-18-21-14)19-11-5-3-4-10(8-11)16-20-12-6-1-2-7-13(12)23-16/h1-9H,(H,19,22)(H,17,18,21)
InChIKeyNBDLJAMQXQALFG-UHFFFAOYSA-N
XLogP3.33
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
CID 166204370
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 155943148
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46974338

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 2290422) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ncn[nH]1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NBDLJAMQXQALFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5OS/c22-15(14-17-9-18-21-14)19-11-5-3-4-10(8-11)16-20-12-6-1-2-7-13(12)23-16/h1-9H,(H,19,22)(H,17,18,21).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2290422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).