N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine

C13H11ClFN5 — CID 137177816

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1CNc1n[nH]c(-c2ccc[nH]2)n1
InChIInChI=1S/C13H11ClFN5/c14-9-3-1-4-10(15)8(9)7-17-13-18-12(19-20-13)11-5-2-6-16-11/h1-6,16H,7H2,(H2,17,18,19,20)
InChIKeyJUGSFTANZOOEDV-UHFFFAOYSA-N
MW291.72 g/mol
LogP3.20
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine

N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 137177816) has the molecular formula C13H11ClFN5 and a molecular weight of 291.72 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine
PubChem CID137177816
Molecular FormulaC13H11ClFN5
Molecular Weight291.72 g/mol
Exact Mass291.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1CNc1n[nH]c(-c2ccc[nH]2)n1
InChIInChI=1S/C13H11ClFN5/c14-9-3-1-4-10(15)8(9)7-17-13-18-12(19-20-13)11-5-2-6-16-11/h1-6,16H,7H2,(H2,17,18,19,20)
InChIKeyJUGSFTANZOOEDV-UHFFFAOYSA-N
XLogP3.20
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine (CID 137177816) is N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine is Fc1cccc(Cl)c1CNc1n[nH]c(-c2ccc[nH]2)n1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JUGSFTANZOOEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5/c14-9-3-1-4-10(15)8(9)7-17-13-18-12(19-20-13)11-5-2-6-16-11/h1-6,16H,7H2,(H2,17,18,19,20).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 291.72 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 137177816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).