N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine

C16H16ClN5O — CID 4727058

IUPACN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H16ClN5O/c1-3-9-22-16(19-20-21-22)18-10-12-7-8-15(23-12)13-5-4-6-14(17)11(13)2/h3-8H,1,9-10H2,2H3,(H,18,19,21)
InChIKeyNRMVITUYEMVCHJ-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.69
Rot. Bonds6

About N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine

N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine (PubChem CID 4727058) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine
PubChem CID4727058
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC NameN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine
SMILESC=CCn1nnnc1NCc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H16ClN5O/c1-3-9-22-16(19-20-21-22)18-10-12-7-8-15(23-12)13-5-4-6-14(17)11(13)2/h3-8H,1,9-10H2,2H3,(H,18,19,21)
InChIKeyNRMVITUYEMVCHJ-UHFFFAOYSA-N
XLogP3.69
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine?
The IUPAC name of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine (CID 4727058) is N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine.
What is the SMILES notation for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine?
The canonical SMILES for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine is C=CCn1nnnc1NCc1ccc(-c2cccc(Cl)c2C)o1.
What is the InChIKey of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine?
The InChIKey is NRMVITUYEMVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-3-9-22-16(19-20-21-22)18-10-12-7-8-15(23-12)13-5-4-6-14(17)11(13)2/h3-8H,1,9-10H2,2H3,(H,18,19,21).
What are the key properties of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine?
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine has a molecular weight of 329.79 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-prop-2-enyltetrazol-5-amine is sourced from PubChem (CID 4727058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).