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

C21H18N6O2S — CID 78861764

IUPACN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)c1
InChIInChI=1S/C21H18N6O2S/c1-27-13-22-26-19(27)14-6-5-9-16(12-14)23-20(28)17-10-11-18(30-17)25-21(29)24-15-7-3-2-4-8-15/h2-13H,1H3,(H,23,28)(H2,24,25,29)
InChIKeyNUCIAQBVDQILPG-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.44
Rot. Bonds5

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

N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (PubChem CID 78861764) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
PubChem CID78861764
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)c1
InChIInChI=1S/C21H18N6O2S/c1-27-13-22-26-19(27)14-6-5-9-16(12-14)23-20(28)17-10-11-18(30-17)25-21(29)24-15-7-3-2-4-8-15/h2-13H,1H3,(H,23,28)(H2,24,25,29)
InChIKeyNUCIAQBVDQILPG-UHFFFAOYSA-N
XLogP4.44
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 136579100
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
3,5-dimethoxy-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39263384
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide
CID 122137616
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methylthiophene-2-carboxamide
CID 32582171
2-[methyl(phenyl)sulfamoyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 78861771
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733395
4-chloro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 43070910
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014321
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 55125969
5-(phenylcarbamoylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 78861256
2-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119293663

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (CID 78861764) is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is Cn1cnnc1-c1cccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)c1.
What is the InChIKey of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The InChIKey is NUCIAQBVDQILPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-27-13-22-26-19(27)14-6-5-9-16(12-14)23-20(28)17-10-11-18(30-17)25-21(29)24-15-7-3-2-4-8-15/h2-13H,1H3,(H,23,28)(H2,24,25,29).
What are the key properties of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 78861764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).