3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide

C22H20N4OS — CID 55751519

IUPAC3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)NCc2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C22H20N4OS/c1-16-5-7-19(8-6-16)20-9-10-28-21(20)22(27)24-12-17-3-2-4-18(11-17)13-26-15-23-14-25-26/h2-11,14-15H,12-13H2,1H3,(H,24,27)
InChIKeyYMVYVXXRUADUKV-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.29
Rot. Bonds6

About 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide

3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55751519) has the molecular formula C22H20N4OS and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID55751519
Molecular FormulaC22H20N4OS
Molecular Weight388.50 g/mol
Exact Mass388.14
IUPAC Name3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(-c2ccsc2C(=O)NCc2cccc(Cn3cncn3)c2)cc1
InChIInChI=1S/C22H20N4OS/c1-16-5-7-19(8-6-16)20-9-10-28-21(20)22(27)24-12-17-3-2-4-18(11-17)13-26-15-23-14-25-26/h2-11,14-15H,12-13H2,1H3,(H,24,27)
InChIKeyYMVYVXXRUADUKV-UHFFFAOYSA-N
XLogP4.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
4-(diethylaminomethyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867992
3,5-dichloro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55751554
3,5-dimethyl-4-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 55751578
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 47058687
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55388104
2-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
CID 56815944
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276632
6-(furan-2-yl)-1,3-dimethyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55971926
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111901399
N-[2-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]ethyl]furan-2-carboxamide
CID 38275560

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide (CID 55751519) is 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide is Cc1ccc(-c2ccsc2C(=O)NCc2cccc(Cn3cncn3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is YMVYVXXRUADUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS/c1-16-5-7-19(8-6-16)20-9-10-28-21(20)22(27)24-12-17-3-2-4-18(11-17)13-26-15-23-14-25-26/h2-11,14-15H,12-13H2,1H3,(H,24,27).
What are the key properties of 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide?
3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 388.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55751519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).