[1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine

C14H13ClN4O — CID 82195251

IUPAC[1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine
SMILESCc1cc(Cl)ccc1-n1nnc(CN)c1-c1ccco1
InChIInChI=1S/C14H13ClN4O/c1-9-7-10(15)4-5-12(9)19-14(11(8-16)17-18-19)13-3-2-6-20-13/h2-7H,8,16H2,1H3
InChIKeyDTQGPHMHRWSQFS-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.95
Rot. Bonds3

About [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine

[1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine (PubChem CID 82195251) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine
PubChem CID82195251
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name[1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine
SMILESCc1cc(Cl)ccc1-n1nnc(CN)c1-c1ccco1
InChIInChI=1S/C14H13ClN4O/c1-9-7-10(15)4-5-12(9)19-14(11(8-16)17-18-19)13-3-2-6-20-13/h2-7H,8,16H2,1H3
InChIKeyDTQGPHMHRWSQFS-UHFFFAOYSA-N
XLogP2.95
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine
CID 82195240
[1-(2,4-dimethoxyphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82197918
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
CID 82195258
[1-[(3-chlorophenyl)methyl]-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82203675
[1-(5-chloro-2-methylphenyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82196353
[1-(4-chlorophenyl)-5-(furan-2-yl)triazol-4-yl]methanol
CID 82200760
[1-(4-chloro-2-methylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 94935792
[1-(2,4-dimethylphenyl)-5-(3-fluorophenyl)triazol-4-yl]methanamine
CID 82198604
[1-[(4-fluorophenyl)methyl]-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82203571
[5-(3,4-difluorophenyl)-1-(2,3-dimethylphenyl)triazol-4-yl]methanamine
CID 94936044
[1-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)triazol-4-yl]methanol
CID 82196667
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine?
The IUPAC name of [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine (CID 82195251) is [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine is Cc1cc(Cl)ccc1-n1nnc(CN)c1-c1ccco1.
What is the InChIKey of [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine?
The InChIKey is DTQGPHMHRWSQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-9-7-10(15)4-5-12(9)19-14(11(8-16)17-18-19)13-3-2-6-20-13/h2-7H,8,16H2,1H3.
What are the key properties of [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine?
[1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine has a molecular weight of 288.74 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)triazol-4-yl]methanamine is sourced from PubChem (CID 82195251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).