4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide

C11H10N6O — CID 14650033

IUPAC4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide
SMILESC#CCNc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C11H10N6O/c1-2-7-12-9-5-3-8(4-6-9)10(18)13-11-14-16-17-15-11/h1,3-6,12H,7H2,(H2,13,14,15,16,17,18)
InChIKeyYRLHIUXRZNOOJV-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.50
Rot. Bonds4

About 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide

4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 14650033) has the molecular formula C11H10N6O and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide
PubChem CID14650033
Molecular FormulaC11H10N6O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide
SMILESC#CCNc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C11H10N6O/c1-2-7-12-9-5-3-8(4-6-9)10(18)13-11-14-16-17-15-11/h1,3-6,12H,7H2,(H2,13,14,15,16,17,18)
InChIKeyYRLHIUXRZNOOJV-UHFFFAOYSA-N
XLogP0.50
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide (CID 14650033) is 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide is C#CCNc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is YRLHIUXRZNOOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O/c1-2-7-12-9-5-3-8(4-6-9)10(18)13-11-14-16-17-15-11/h1,3-6,12H,7H2,(H2,13,14,15,16,17,18).
What are the key properties of 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide?
4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 242.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-ynylamino)-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 14650033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).