5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

C16H21N5O3 — CID 138631228

IUPAC5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(N)=O)c2NC(C)(O)C2CC2)cc1
InChIInChI=1S/C16H21N5O3/c1-16(23,11-5-6-11)18-15-13(14(17)22)19-20-21(15)9-10-3-7-12(24-2)8-4-10/h3-4,7-8,11,18,23H,5-6,9H2,1-2H3,(H2,17,22)
InChIKeyHENVJISBTKQEGV-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.96
Rot. Bonds7

About 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 138631228) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID138631228
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(N)=O)c2NC(C)(O)C2CC2)cc1
InChIInChI=1S/C16H21N5O3/c1-16(23,11-5-6-11)18-15-13(14(17)22)19-20-21(15)9-10-3-7-12(24-2)8-4-10/h3-4,7-8,11,18,23H,5-6,9H2,1-2H3,(H2,17,22)
InChIKeyHENVJISBTKQEGV-UHFFFAOYSA-N
XLogP0.96
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (CID 138631228) is 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is COc1ccc(Cn2nnc(C(N)=O)c2NC(C)(O)C2CC2)cc1.
What is the InChIKey of 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is HENVJISBTKQEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(23,11-5-6-11)18-15-13(14(17)22)19-20-21(15)9-10-3-7-12(24-2)8-4-10/h3-4,7-8,11,18,23H,5-6,9H2,1-2H3,(H2,17,22).
What are the key properties of 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropyl-1-hydroxyethyl)amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 138631228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).