N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C12H15ClN4 — CID 91660690

IUPACN-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1cc(Cl)ccc1CNCCc1ncn[nH]1
InChIInChI=1S/C12H15ClN4/c1-9-6-11(13)3-2-10(9)7-14-5-4-12-15-8-16-17-12/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,16,17)
InChIKeyPHKCQSASZNIBQA-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.10
Rot. Bonds5

About N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 91660690) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID91660690
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCc1cc(Cl)ccc1CNCCc1ncn[nH]1
InChIInChI=1S/C12H15ClN4/c1-9-6-11(13)3-2-10(9)7-14-5-4-12-15-8-16-17-12/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,16,17)
InChIKeyPHKCQSASZNIBQA-UHFFFAOYSA-N
XLogP2.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545797
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103793293
N-[(2,3-dimethylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547915
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 79605019
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363
N-(naphthalen-1-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545959
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 91660690) is N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is Cc1cc(Cl)ccc1CNCCc1ncn[nH]1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is PHKCQSASZNIBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9-6-11(13)3-2-10(9)7-14-5-4-12-15-8-16-17-12/h2-3,6,8,14H,4-5,7H2,1H3,(H,15,16,17).
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 250.73 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 91660690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).