3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide

C19H19ClN4O2 — CID 91029534

IUPAC3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(C(C)(C)c2ccc(Cl)cc2)ccc1-c1n[nH]c(C(N)=O)n1
InChIInChI=1S/C19H19ClN4O2/c1-19(2,11-4-7-13(20)8-5-11)12-6-9-14(15(10-12)26-3)17-22-18(16(21)25)24-23-17/h4-10H,1-3H3,(H2,21,25)(H,22,23,24)
InChIKeyXAZLSHHWVZLWHP-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.56
Rot. Bonds5

About 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide

3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 91029534) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID91029534
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(C(C)(C)c2ccc(Cl)cc2)ccc1-c1n[nH]c(C(N)=O)n1
InChIInChI=1S/C19H19ClN4O2/c1-19(2,11-4-7-13(20)8-5-11)12-6-9-14(15(10-12)26-3)17-22-18(16(21)25)24-23-17/h4-10H,1-3H3,(H2,21,25)(H,22,23,24)
InChIKeyXAZLSHHWVZLWHP-UHFFFAOYSA-N
XLogP3.56
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide (CID 91029534) is 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide is COc1cc(C(C)(C)c2ccc(Cl)cc2)ccc1-c1n[nH]c(C(N)=O)n1.
What is the InChIKey of 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is XAZLSHHWVZLWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-19(2,11-4-7-13(20)8-5-11)12-6-9-14(15(10-12)26-3)17-22-18(16(21)25)24-23-17/h4-10H,1-3H3,(H2,21,25)(H,22,23,24).
What are the key properties of 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide?
3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenyl)propan-2-yl]-2-methoxyphenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 91029534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).