prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate

C20H18N4O3 — CID 118721221

IUPACprop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
SMILESC#CCOC(=O)Nc1ccc(C)cc1-n1cnc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-4-11-27-20(25)22-17-10-5-14(2)12-18(17)24-13-21-19(23-24)15-6-8-16(26-3)9-7-15/h1,5-10,12-13H,11H2,2-3H3,(H,22,25)
InChIKeyLMAFJQZLILIHQN-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.43
Rot. Bonds5

About prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate

prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate (PubChem CID 118721221) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
PubChem CID118721221
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameprop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
SMILESC#CCOC(=O)Nc1ccc(C)cc1-n1cnc(-c2ccc(OC)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-4-11-27-20(25)22-17-10-5-14(2)12-18(17)24-13-21-19(23-24)15-6-8-16(26-3)9-7-15/h1,5-10,12-13H,11H2,2-3H3,(H,22,25)
InChIKeyLMAFJQZLILIHQN-UHFFFAOYSA-N
XLogP3.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The IUPAC name of prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate (CID 118721221) is prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The canonical SMILES for prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate is C#CCOC(=O)Nc1ccc(C)cc1-n1cnc(-c2ccc(OC)cc2)n1.
What is the InChIKey of prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The InChIKey is LMAFJQZLILIHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-4-11-27-20(25)22-17-10-5-14(2)12-18(17)24-13-21-19(23-24)15-6-8-16(26-3)9-7-15/h1,5-10,12-13H,11H2,2-3H3,(H,22,25).
What are the key properties of prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate has a molecular weight of 362.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate is sourced from PubChem (CID 118721221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).