N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide

C18H15Cl3N4O2 — CID 42603252

IUPACN-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(CO)ccc2Cl)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl3N4O2/c1-10-17(18(27)22-16-7-12(9-26)3-5-14(16)20)23-24-25(10)8-11-2-4-13(19)15(21)6-11/h2-7,26H,8-9H2,1H3,(H,22,27)
InChIKeyXAQMCKGMMMUSCJ-UHFFFAOYSA-N
MW425.70 g/mol
LogP4.34
Rot. Bonds5

About N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide

N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603252) has the molecular formula C18H15Cl3N4O2 and a molecular weight of 425.70 g/mol. Its IUPAC name is N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID42603252
Molecular FormulaC18H15Cl3N4O2
Molecular Weight425.70 g/mol
Exact Mass424.03
IUPAC NameN-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(CO)ccc2Cl)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl3N4O2/c1-10-17(18(27)22-16-7-12(9-26)3-5-14(16)20)23-24-25(10)8-11-2-4-13(19)15(21)6-11/h2-7,26H,8-9H2,1H3,(H,22,27)
InChIKeyXAQMCKGMMMUSCJ-UHFFFAOYSA-N
XLogP4.34
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.70
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 42603252) is N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cc(CO)ccc2Cl)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is XAQMCKGMMMUSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O2/c1-10-17(18(27)22-16-7-12(9-26)3-5-14(16)20)23-24-25(10)8-11-2-4-13(19)15(21)6-11/h2-7,26H,8-9H2,1H3,(H,22,27).
What are the key properties of N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide?
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 425.70 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).