2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide

C15H16ClN5O — CID 5295120

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN5O/c1-4-15(3,5-2)17-13(22)10-21-19-14(18-20-21)11-6-8-12(16)9-7-11/h1,6-9H,5,10H2,2-3H3,(H,17,22)
InChIKeyMPXVRWOXCTWARV-UHFFFAOYSA-N
MW317.78 g/mol
LogP1.91
Rot. Bonds5

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide (PubChem CID 5295120) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
PubChem CID5295120
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClN5O/c1-4-15(3,5-2)17-13(22)10-21-19-14(18-20-21)11-6-8-12(16)9-7-11/h1,6-9H,5,10H2,2-3H3,(H,17,22)
InChIKeyMPXVRWOXCTWARV-UHFFFAOYSA-N
XLogP1.91
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3S)-3-methylpent-1-yn-3-yl]acetamide
CID 7298641
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
N-(2-methylbutan-2-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8643218
2-(4-chlorophenyl)-N-(3-methylpent-1-yn-3-yl)acetamide
CID 4303275
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2529149
4-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 42016506
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-heptan-2-ylacetamide
CID 46608299
N-[2-(4-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 2529123
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 5299248
N-(3-amino-2-methylpropyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 119997682
N-(1-aminohexan-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide;hydrochloride
CID 119667427
N-[(4-chlorophenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7465914

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide (CID 5295120) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide is C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
The InChIKey is MPXVRWOXCTWARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-4-15(3,5-2)17-13(22)10-21-19-14(18-20-21)11-6-8-12(16)9-7-11/h1,6-9H,5,10H2,2-3H3,(H,17,22).
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide has a molecular weight of 317.78 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3-methylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 5295120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).