N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C13H9F3N6OS — CID 154877353

IUPACN-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)n[nH]1)c1scnc1C(F)(F)F
InChIInChI=1S/C13H9F3N6OS/c14-13(15,16)10-9(24-6-19-10)12(23)18-5-8-20-11(22-21-8)7-1-3-17-4-2-7/h1-4,6H,5H2,(H,18,23)(H,20,21,22)
InChIKeyDLNSSSTWVVXTRO-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.27
Rot. Bonds4

About N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 154877353) has the molecular formula C13H9F3N6OS and a molecular weight of 354.32 g/mol. Its IUPAC name is N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID154877353
Molecular FormulaC13H9F3N6OS
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC NameN-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1nc(-c2ccncc2)n[nH]1)c1scnc1C(F)(F)F
InChIInChI=1S/C13H9F3N6OS/c14-13(15,16)10-9(24-6-19-10)12(23)18-5-8-20-11(22-21-8)7-1-3-17-4-2-7/h1-4,6H,5H2,(H,18,23)(H,20,21,22)
InChIKeyDLNSSSTWVVXTRO-UHFFFAOYSA-N
XLogP2.27
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-2-carboxamide
CID 25106890
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
5-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazine-2-carboxamide
CID 46958783
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 117074450
5-(5-methylthiophen-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
CID 70788775
2-hydroxy-4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106894
3-(furan-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 91773049
5,6-dimethyl-2-oxo-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyridine-3-carboxamide
CID 70744904
2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetamide
CID 11264149
2-(2,5-dimethoxyphenyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672587
5-fluoro-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 166321559

Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 154877353) is N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is O=C(NCc1nc(-c2ccncc2)n[nH]1)c1scnc1C(F)(F)F.
What is the InChIKey of N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is DLNSSSTWVVXTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6OS/c14-13(15,16)10-9(24-6-19-10)12(23)18-5-8-20-11(22-21-8)7-1-3-17-4-2-7/h1-4,6H,5H2,(H,18,23)(H,20,21,22).
What are the key properties of N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 354.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 154877353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).