N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide

C21H25N5O2 — CID 170762692

IUPACN-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide
SMILESCc1ccc(C#CC2CC2)cc1N(C)C(=O)c1cn(CCC(=O)N(C)C)nn1
InChIInChI=1S/C21H25N5O2/c1-15-5-6-17(10-9-16-7-8-16)13-19(15)25(4)21(28)18-14-26(23-22-18)12-11-20(27)24(2)3/h5-6,13-14,16H,7-8,11-12H2,1-4H3
InChIKeyDWBGQWJLHWQCKL-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.10
Rot. Bonds5

About N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide

N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide (PubChem CID 170762692) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide
PubChem CID170762692
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide
SMILESCc1ccc(C#CC2CC2)cc1N(C)C(=O)c1cn(CCC(=O)N(C)C)nn1
InChIInChI=1S/C21H25N5O2/c1-15-5-6-17(10-9-16-7-8-16)13-19(15)25(4)21(28)18-14-26(23-22-18)12-11-20(27)24(2)3/h5-6,13-14,16H,7-8,11-12H2,1-4H3
InChIKeyDWBGQWJLHWQCKL-UHFFFAOYSA-N
XLogP2.10
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-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

N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
N-[4-(2-cyclopropylethynyl)-2-hydroxyphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288827
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
CID 170762975
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762778
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
1-[2-(dimethylamino)-2-oxoethyl]-N-methyl-N-naphthalen-1-yltriazole-4-carboxamide
CID 167960568
2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288359
5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole
CID 164858280
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[(2R)-2-methoxy-2-phenylethyl]triazole
CID 164857047
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
(Z)-3-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-N-methylprop-1-ene-1,2-diamine
CID 164858541
N-[(2,2-dimethylcyclopropyl)methyl]-N-methyl-3-[4-(4-methylbenzoyl)triazol-1-yl]propanamide
CID 167828482

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide (CID 170762692) is N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide is Cc1ccc(C#CC2CC2)cc1N(C)C(=O)c1cn(CCC(=O)N(C)C)nn1.
What is the InChIKey of N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide?
The InChIKey is DWBGQWJLHWQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-5-6-17(10-9-16-7-8-16)13-19(15)25(4)21(28)18-14-26(23-22-18)12-11-20(27)24(2)3/h5-6,13-14,16H,7-8,11-12H2,1-4H3.
What are the key properties of N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide?
N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 170762692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).