1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole

C19H13Cl2F3N6 — CID 155220502

IUPAC1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole
SMILESCc1c(F)c(Cl)cc(Cc2cc(Cl)ccc2-n2cc(C(F)F)nn2)c1-n1ccnn1
InChIInChI=1S/C19H13Cl2F3N6/c1-10-17(22)14(21)8-12(18(10)29-5-4-25-27-29)6-11-7-13(20)2-3-16(11)30-9-15(19(23)24)26-28-30/h2-5,7-9,19H,6H2,1H3
InChIKeyLWWDAPPDONGLIB-UHFFFAOYSA-N
MW453.26 g/mol
LogP5.13
Rot. Bonds5

About 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole

1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole (PubChem CID 155220502) has the molecular formula C19H13Cl2F3N6 and a molecular weight of 453.26 g/mol. Its IUPAC name is 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole.

Molecular Properties

Compound Name1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole
PubChem CID155220502
Molecular FormulaC19H13Cl2F3N6
Molecular Weight453.26 g/mol
Exact Mass452.05
IUPAC Name1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole
SMILESCc1c(F)c(Cl)cc(Cc2cc(Cl)ccc2-n2cc(C(F)F)nn2)c1-n1ccnn1
InChIInChI=1S/C19H13Cl2F3N6/c1-10-17(22)14(21)8-12(18(10)29-5-4-25-27-29)6-11-7-13(20)2-3-16(11)30-9-15(19(23)24)26-28-30/h2-5,7-9,19H,6H2,1H3
InChIKeyLWWDAPPDONGLIB-UHFFFAOYSA-N
XLogP5.13
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.26
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole?
The IUPAC name of 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole (CID 155220502) is 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole.
What is the SMILES notation for 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole?
The canonical SMILES for 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole is Cc1c(F)c(Cl)cc(Cc2cc(Cl)ccc2-n2cc(C(F)F)nn2)c1-n1ccnn1.
What is the InChIKey of 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole?
The InChIKey is LWWDAPPDONGLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N6/c1-10-17(22)14(21)8-12(18(10)29-5-4-25-27-29)6-11-7-13(20)2-3-16(11)30-9-15(19(23)24)26-28-30/h2-5,7-9,19H,6H2,1H3.
What are the key properties of 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole?
1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole has a molecular weight of 453.26 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[[5-chloro-4-fluoro-3-methyl-2-(triazol-1-yl)phenyl]methyl]phenyl]-4-(difluoromethyl)triazole is sourced from PubChem (CID 155220502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).