3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole

C20H24ClN3 — CID 122494953

IUPAC3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole
SMILESCc1c(Cl)cccc1-c1ccc(N2C=C(CCC(C)C)NN2)cc1
InChIInChI=1S/C20H24ClN3/c1-14(2)7-10-17-13-24(23-22-17)18-11-8-16(9-12-18)19-5-4-6-20(21)15(19)3/h4-6,8-9,11-14,22-23H,7,10H2,1-3H3
InChIKeyGZXHGUNFYBZXOH-UHFFFAOYSA-N
MW341.89 g/mol
LogP5.42
Rot. Bonds5

About 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole

3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole (PubChem CID 122494953) has the molecular formula C20H24ClN3 and a molecular weight of 341.89 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole.

Molecular Properties

Compound Name3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole
PubChem CID122494953
Molecular FormulaC20H24ClN3
Molecular Weight341.89 g/mol
Exact Mass341.17
IUPAC Name3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole
SMILESCc1c(Cl)cccc1-c1ccc(N2C=C(CCC(C)C)NN2)cc1
InChIInChI=1S/C20H24ClN3/c1-14(2)7-10-17-13-24(23-22-17)18-11-8-16(9-12-18)19-5-4-6-20(21)15(19)3/h4-6,8-9,11-14,22-23H,7,10H2,1-3H3
InChIKeyGZXHGUNFYBZXOH-UHFFFAOYSA-N
XLogP5.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.89
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole?
The IUPAC name of 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole (CID 122494953) is 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole.
What is the SMILES notation for 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole?
The canonical SMILES for 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole is Cc1c(Cl)cccc1-c1ccc(N2C=C(CCC(C)C)NN2)cc1.
What is the InChIKey of 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole?
The InChIKey is GZXHGUNFYBZXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3/c1-14(2)7-10-17-13-24(23-22-17)18-11-8-16(9-12-18)19-5-4-6-20(21)15(19)3/h4-6,8-9,11-14,22-23H,7,10H2,1-3H3.
What are the key properties of 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole?
3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole has a molecular weight of 341.89 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-2-methylphenyl)phenyl]-5-(3-methylbutyl)-1,2-dihydrotriazole is sourced from PubChem (CID 122494953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).