N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine

C13H17ClN4 — CID 107451022

IUPACN-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-n2nncc2CNC(C)C)cc1Cl
InChIInChI=1S/C13H17ClN4/c1-9(2)15-7-12-8-16-17-18(12)11-5-4-10(3)13(14)6-11/h4-6,8-9,15H,7H2,1-3H3
InChIKeyKKVPVKAPRPXBER-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.73
Rot. Bonds4

About N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine

N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107451022) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107451022
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC NameN-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-n2nncc2CNC(C)C)cc1Cl
InChIInChI=1S/C13H17ClN4/c1-9(2)15-7-12-8-16-17-18(12)11-5-4-10(3)13(14)6-11/h4-6,8-9,15H,7H2,1-3H3
InChIKeyKKVPVKAPRPXBER-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107618313
N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451365
N-[[3-(4-fluoro-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451588
N-[[3-(2,4-dichlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451370
N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451944
N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451635
N-[[3-(4-ethoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107450996
N-[[3-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451806
N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451826
[3-(3,4-dichlorophenyl)triazol-4-yl]methanol
CID 82195618
N-[[3-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107581582
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine (CID 107451022) is N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine is Cc1ccc(-n2nncc2CNC(C)C)cc1Cl.
What is the InChIKey of N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is KKVPVKAPRPXBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-9(2)15-7-12-8-16-17-18(12)11-5-4-10(3)13(14)6-11/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 264.76 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107451022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).