N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide

C22H17Cl2FN4O2S — CID 19483406

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2csc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)c2)ccc1Cl
InChIInChI=1S/C22H17Cl2FN4O2S/c1-13-6-17(4-5-18(13)23)31-10-14-7-20(32-11-14)21(30)27-22-26-12-29(28-22)9-15-2-3-16(25)8-19(15)24/h2-8,11-12H,9-10H2,1H3,(H,27,28,30)
InChIKeyCBNOVHHSEAMEEL-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.97
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19483406) has the molecular formula C22H17Cl2FN4O2S and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19483406
Molecular FormulaC22H17Cl2FN4O2S
Molecular Weight491.38 g/mol
Exact Mass490.04
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2csc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)c2)ccc1Cl
InChIInChI=1S/C22H17Cl2FN4O2S/c1-13-6-17(4-5-18(13)23)31-10-14-7-20(32-11-14)21(30)27-22-26-12-29(28-22)9-15-2-3-16(25)8-19(15)24/h2-8,11-12H,9-10H2,1H3,(H,27,28,30)
InChIKeyCBNOVHHSEAMEEL-UHFFFAOYSA-N
XLogP5.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493044
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483465
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471708
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483383
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469549
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491217
4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19493284
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495129
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499069
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503393
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486544
4-[(3,5-dimethylphenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19505520

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19483406) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1cc(OCc2csc(C(=O)Nc3ncn(Cc4ccc(F)cc4Cl)n3)c2)ccc1Cl.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is CBNOVHHSEAMEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2FN4O2S/c1-13-6-17(4-5-18(13)23)31-10-14-7-20(32-11-14)21(30)27-22-26-12-29(28-22)9-15-2-3-16(25)8-19(15)24/h2-8,11-12H,9-10H2,1H3,(H,27,28,30).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 491.38 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19483406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).