4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine

C19H21ClN4 — CID 15790296

IUPAC4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine
SMILESNCC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H21ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-13,21H2
InChIKeyXVGHKRPERBDRIN-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.46
Rot. Bonds7

About 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine (PubChem CID 15790296) has the molecular formula C19H21ClN4 and a molecular weight of 340.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine
PubChem CID15790296
Molecular FormulaC19H21ClN4
Molecular Weight340.86 g/mol
Exact Mass340.15
IUPAC Name4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine
SMILESNCC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H21ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-13,21H2
InChIKeyXVGHKRPERBDRIN-UHFFFAOYSA-N
XLogP3.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Myclobutanil
CID 6336
Penconazole
CID 91693
Fenbuconazole
CID 86138
(Z)-1-(3-(2-Chlorophenyl)-2-(4-fluorophenyl)allyl)-1H-1,2,4-triazole
CID 10870725
7-(4-Chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2834904
1-[Bis(4-chlorophenyl)methyl]-1,2,4-triazole
CID 4207739
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664
1-[(3R)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170869
1-[(3S)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170870
(1R,6S)-6-(3,4-dichlorophenyl)-1-(1,2,4-triazol-1-ylmethyl)-3-azabicyclo[4.1.0]heptane
CID 56669494
5-(4-Chlorophenyl)-7-(4-isopropylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135686007
1-[2-(2,4-Dichlorophenyl)ethyl]-1,2,4-triazole
CID 369626

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine?
The IUPAC name of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine (CID 15790296) is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine is NCC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine?
The InChIKey is XVGHKRPERBDRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-13,21H2.
What are the key properties of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine?
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine has a molecular weight of 340.86 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butan-1-amine is sourced from PubChem (CID 15790296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).