N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

C19H20ClN5O2S2 — CID 69369969

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3ccc(Cl)s3)c2CSC)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-3-21-18(26)12-4-6-13(7-5-12)25-15(11-28-2)17(23-24-25)19(27)22-10-14-8-9-16(20)29-14/h4-9H,3,10-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBYJJICIRDRQYDV-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.52
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 69369969) has the molecular formula C19H20ClN5O2S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
PubChem CID69369969
Molecular FormulaC19H20ClN5O2S2
Molecular Weight449.99 g/mol
Exact Mass449.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3ccc(Cl)s3)c2CSC)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-3-21-18(26)12-4-6-13(7-5-12)25-15(11-28-2)17(23-24-25)19(27)22-10-14-8-9-16(20)29-14/h4-9H,3,10-11H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyBYJJICIRDRQYDV-UHFFFAOYSA-N
XLogP3.52
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369241
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370009
1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 68516273
1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
CID 68516115
3,5-dibromo-N-[(5-chlorothiophen-2-yl)methyl]benzamide
CID 114023582
N-[(5-chlorothiophen-2-yl)methyl]-4-hydroxy-3-methylbenzamide
CID 103956442
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(tetrazol-1-yl)benzamide
CID 51087437
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68517301

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (CID 69369969) is N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NCc3ccc(Cl)s3)c2CSC)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is BYJJICIRDRQYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S2/c1-3-21-18(26)12-4-6-13(7-5-12)25-15(11-28-2)17(23-24-25)19(27)22-10-14-8-9-16(20)29-14/h4-9H,3,10-11H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69369969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).