N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide

C21H18N4O2S — CID 177377002

IUPACN-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide
SMILESCOc1ccc(-n2cc(-c3ccc(NC(=O)c4cc(C)cs4)cc3)nn2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-11-20(28-13-14)21(26)22-16-5-3-15(4-6-16)19-12-25(24-23-19)17-7-9-18(27-2)10-8-17/h3-13H,1-2H3,(H,22,26)
InChIKeyBFXRVFCMWBETBH-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.57
Rot. Bonds5

About N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide

N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide (PubChem CID 177377002) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide
PubChem CID177377002
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide
SMILESCOc1ccc(-n2cc(-c3ccc(NC(=O)c4cc(C)cs4)cc3)nn2)cc1
InChIInChI=1S/C21H18N4O2S/c1-14-11-20(28-13-14)21(26)22-16-5-3-15(4-6-16)19-12-25(24-23-19)17-7-9-18(27-2)10-8-17/h3-13H,1-2H3,(H,22,26)
InChIKeyBFXRVFCMWBETBH-UHFFFAOYSA-N
XLogP4.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide (CID 177377002) is N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide is COc1ccc(-n2cc(-c3ccc(NC(=O)c4cc(C)cs4)cc3)nn2)cc1.
What is the InChIKey of N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide?
The InChIKey is BFXRVFCMWBETBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-14-11-20(28-13-14)21(26)22-16-5-3-15(4-6-16)19-12-25(24-23-19)17-7-9-18(27-2)10-8-17/h3-13H,1-2H3,(H,22,26).
What are the key properties of N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide?
N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methoxyphenyl)triazol-4-yl]phenyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 177377002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).