5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole

C16H22ClN3 — CID 104846419

IUPAC5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(C)C(Cl)c1ccccc1
InChIInChI=1S/C16H22ClN3/c1-12(2)10-20-15(18-11-19-20)9-13(3)16(17)14-7-5-4-6-8-14/h4-8,11-13,16H,9-10H2,1-3H3
InChIKeyKKVZSVWMSHBXDO-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.09
Rot. Bonds6

About 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole

5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 104846419) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID104846419
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(C)C(Cl)c1ccccc1
InChIInChI=1S/C16H22ClN3/c1-12(2)10-20-15(18-11-19-20)9-13(3)16(17)14-7-5-4-6-8-14/h4-8,11-13,16H,9-10H2,1-3H3
InChIKeyKKVZSVWMSHBXDO-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-phenylpentan-2-amine
CID 105000015
5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 66049674
1-(3-aminophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 106695869
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79430522
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79423998
5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 79433016
1-(3-chloro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 107103397
1-(1-benzothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115814230
(1S)-1-(3-methoxyphenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81354542
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-phenylpropane-1,3-diol
CID 79444206

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole (CID 104846419) is 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1ncnc1CC(C)C(Cl)c1ccccc1.
What is the InChIKey of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is KKVZSVWMSHBXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-12(2)10-20-15(18-11-19-20)9-13(3)16(17)14-7-5-4-6-8-14/h4-8,11-13,16H,9-10H2,1-3H3.
What are the key properties of 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole?
5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 291.83 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 104846419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).