4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide

C13H16ClN5O2 — CID 18924584

IUPAC4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide
SMILESCC(C)N(C(=O)n1nnn(CCCl)c1=O)c1ccccc1
InChIInChI=1S/C13H16ClN5O2/c1-10(2)18(11-6-4-3-5-7-11)13(21)19-12(20)17(9-8-14)15-16-19/h3-7,10H,8-9H2,1-2H3
InChIKeyRZJJNJNUCNPZQG-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.56
Rot. Bonds4

About 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide

4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide (PubChem CID 18924584) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide
PubChem CID18924584
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide
SMILESCC(C)N(C(=O)n1nnn(CCCl)c1=O)c1ccccc1
InChIInChI=1S/C13H16ClN5O2/c1-10(2)18(11-6-4-3-5-7-11)13(21)19-12(20)17(9-8-14)15-16-19/h3-7,10H,8-9H2,1-2H3
InChIKeyRZJJNJNUCNPZQG-UHFFFAOYSA-N
XLogP1.56
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
The IUPAC name of 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide (CID 18924584) is 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide.
What is the SMILES notation for 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
The canonical SMILES for 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide is CC(C)N(C(=O)n1nnn(CCCl)c1=O)c1ccccc1.
What is the InChIKey of 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
The InChIKey is RZJJNJNUCNPZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-10(2)18(11-6-4-3-5-7-11)13(21)19-12(20)17(9-8-14)15-16-19/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide?
4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide has a molecular weight of 309.76 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-5-oxo-N-phenyl-N-propan-2-yltetrazole-1-carboxamide is sourced from PubChem (CID 18924584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).