1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole

C37H36Cl2N12 — CID 160784476

IUPAC1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole
SMILESCC(C)n1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21.CCCCn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIInChI=1S/C19H19ClN6.C18H17ClN6/c1-2-3-10-25-18-11-15(6-9-17(18)23-24-25)19(26-13-21-12-22-26)14-4-7-16(20)8-5-14;1-12(2)25-17-9-14(5-8-16(17)22-23-25)18(24-11-20-10-21-24)13-3-6-15(19)7-4-13/h4-9,11-13,19H,2-3,10H2,1H3;3-12,18H,1-2H3
InChIKeySBAHMGJWOXFRMZ-UHFFFAOYSA-N
MW719.69 g/mol
LogP8.01
Rot. Bonds10

About 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole

1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole (PubChem CID 160784476) has the molecular formula C37H36Cl2N12 and a molecular weight of 719.69 g/mol. Its IUPAC name is 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole.

Molecular Properties

Compound Name1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole
PubChem CID160784476
Molecular FormulaC37H36Cl2N12
Molecular Weight719.69 g/mol
Exact Mass718.26
IUPAC Name1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole
SMILESCC(C)n1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21.CCCCn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIInChI=1S/C19H19ClN6.C18H17ClN6/c1-2-3-10-25-18-11-15(6-9-17(18)23-24-25)19(26-13-21-12-22-26)14-4-7-16(20)8-5-14;1-12(2)25-17-9-14(5-8-16(17)22-23-25)18(24-11-20-10-21-24)13-3-6-15(19)7-4-13/h4-9,11-13,19H,2-3,10H2,1H3;3-12,18H,1-2H3
InChIKeySBAHMGJWOXFRMZ-UHFFFAOYSA-N
XLogP8.01
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.69
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole with MolForge

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Related Compounds

5-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole;6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
CID 157478030
6-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]-1-methylbenzotriazole
CID 68822015
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
6-[4-chloro-2-(1,2,4-triazol-1-ylmethyl)phenoxy]-1-ethylbenzotriazole
CID 23363139
5,6-dichloro-1-propan-2-ylbenzotriazole
CID 178059021
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;2-propylpentanoic acid
CID 44514426
N-[1-(4-chlorophenyl)pentyl]-1,2,4-triazol-1-amine
CID 117064182
1-tridecylbenzotriazole
CID 21059042
6-isocyano-1-propan-2-ylbenzotriazole
CID 140846011
1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
CID 91266908

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole?
The IUPAC name of 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole (CID 160784476) is 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole.
What is the SMILES notation for 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole?
The canonical SMILES for 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole is CC(C)n1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21.CCCCn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21.
What is the InChIKey of 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole?
The InChIKey is SBAHMGJWOXFRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6.C18H17ClN6/c1-2-3-10-25-18-11-15(6-9-17(18)23-24-25)19(26-13-21-12-22-26)14-4-7-16(20)8-5-14;1-12(2)25-17-9-14(5-8-16(17)22-23-25)18(24-11-20-10-21-24)13-3-6-15(19)7-4-13/h4-9,11-13,19H,2-3,10H2,1H3;3-12,18H,1-2H3.
What are the key properties of 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole?
1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole has a molecular weight of 719.69 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]benzotriazole;6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-propan-2-ylbenzotriazole is sourced from PubChem (CID 160784476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).