N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide

C14H13N5O2 — CID 90549917

IUPACN-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#Cc2ccc(C(N)=O)cc2)nn1
InChIInChI=1S/C14H13N5O2/c1-19-9-12(17-18-19)14(21)16-8-2-3-10-4-6-11(7-5-10)13(15)20/h4-7,9H,8H2,1H3,(H2,15,20)(H,16,21)
InChIKeyOLLDNUZOVSZLOZ-UHFFFAOYSA-N
MW283.29 g/mol
LogP-0.30
Rot. Bonds3

About N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide

N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide (PubChem CID 90549917) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide
PubChem CID90549917
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCC#Cc2ccc(C(N)=O)cc2)nn1
InChIInChI=1S/C14H13N5O2/c1-19-9-12(17-18-19)14(21)16-8-2-3-10-4-6-11(7-5-10)13(15)20/h4-7,9H,8H2,1H3,(H2,15,20)(H,16,21)
InChIKeyOLLDNUZOVSZLOZ-UHFFFAOYSA-N
XLogP-0.30
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(diethylamino)ethyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide
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US10344025, Example 165
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3-methyl-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide (CID 90549917) is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCC#Cc2ccc(C(N)=O)cc2)nn1.
What is the InChIKey of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide?
The InChIKey is OLLDNUZOVSZLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-19-9-12(17-18-19)14(21)16-8-2-3-10-4-6-11(7-5-10)13(15)20/h4-7,9H,8H2,1H3,(H2,15,20)(H,16,21).
What are the key properties of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide?
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide has a molecular weight of 283.29 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 90549917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).