[1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate

C16H15ClN6O3 — CID 2805325

IUPAC[1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
SMILESCC(Cc1ncn(-c2cc(C)on2)n1)=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN6O3/c1-10(21-26-16(24)19-13-5-3-12(17)4-6-13)7-14-18-9-23(20-14)15-8-11(2)25-22-15/h3-6,8-9H,7H2,1-2H3,(H,19,24)
InChIKeyPMESTAPKHLWNIX-UHFFFAOYSA-N
MW374.79 g/mol
LogP3.38
Rot. Bonds5

About [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate

[1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate (PubChem CID 2805325) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
PubChem CID2805325
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC Name[1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
SMILESCC(Cc1ncn(-c2cc(C)on2)n1)=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN6O3/c1-10(21-26-16(24)19-13-5-3-12(17)4-6-13)7-14-18-9-23(20-14)15-8-11(2)25-22-15/h3-6,8-9H,7H2,1-2H3,(H,19,24)
InChIKeyPMESTAPKHLWNIX-UHFFFAOYSA-N
XLogP3.38
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
The IUPAC name of [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate (CID 2805325) is [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate is CC(Cc1ncn(-c2cc(C)on2)n1)=NOC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
The InChIKey is PMESTAPKHLWNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c1-10(21-26-16(24)19-13-5-3-12(17)4-6-13)7-14-18-9-23(20-14)15-8-11(2)25-22-15/h3-6,8-9H,7H2,1-2H3,(H,19,24).
What are the key properties of [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate?
[1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate has a molecular weight of 374.79 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]propan-2-ylideneamino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 2805325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).