5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide

C15H12ClN5O — CID 17177320

IUPAC5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide
SMILESC=CCn1nnc(NC(=O)c2cccc3c(Cl)cccc23)n1
InChIInChI=1S/C15H12ClN5O/c1-2-9-21-19-15(18-20-21)17-14(22)12-7-3-6-11-10(12)5-4-8-13(11)16/h2-8H,1,9H2,(H,17,19,22)
InChIKeyOPGQNDKONXDCJL-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.92
Rot. Bonds4

About 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide

5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide (PubChem CID 17177320) has the molecular formula C15H12ClN5O and a molecular weight of 313.75 g/mol. Its IUPAC name is 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide
PubChem CID17177320
Molecular FormulaC15H12ClN5O
Molecular Weight313.75 g/mol
Exact Mass313.07
IUPAC Name5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide
SMILESC=CCn1nnc(NC(=O)c2cccc3c(Cl)cccc23)n1
InChIInChI=1S/C15H12ClN5O/c1-2-9-21-19-15(18-20-21)17-14(22)12-7-3-6-11-10(12)5-4-8-13(11)16/h2-8H,1,9H2,(H,17,19,22)
InChIKeyOPGQNDKONXDCJL-UHFFFAOYSA-N
XLogP2.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 893153
CID 893153
CID 935971
CID 935971
CID 933405
CID 933405
CID 893968
CID 893968
CID 956334
CID 956334
CID 5100620
CID 5100620
CID 509376
CID 509376
CID 893321
CID 893321
CID 893922
CID 893922
CID 900459
CID 900459
CID 934042
CID 934042
CID 934073
CID 934073

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide (CID 17177320) is 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide is C=CCn1nnc(NC(=O)c2cccc3c(Cl)cccc23)n1.
What is the InChIKey of 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide?
The InChIKey is OPGQNDKONXDCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O/c1-2-9-21-19-15(18-20-21)17-14(22)12-7-3-6-11-10(12)5-4-8-13(11)16/h2-8H,1,9H2,(H,17,19,22).
What are the key properties of 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide?
5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide has a molecular weight of 313.75 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-prop-2-enyltetrazol-5-yl)naphthalene-1-carboxamide is sourced from PubChem (CID 17177320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).