2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide

C16H15ClN4O3 — CID 78867509

IUPAC2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCC(O)c1ccco1
InChIInChI=1S/C16H15ClN4O3/c1-10-15(16(23)18-9-13(22)14-6-3-7-24-14)20-21(19-10)12-5-2-4-11(17)8-12/h2-8,13,22H,9H2,1H3,(H,18,23)
InChIKeyTWMYYMOAIMVWOB-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.29
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide (PubChem CID 78867509) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
PubChem CID78867509
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NCC(O)c1ccco1
InChIInChI=1S/C16H15ClN4O3/c1-10-15(16(23)18-9-13(22)14-6-3-7-24-14)20-21(19-10)12-5-2-4-11(17)8-12/h2-8,13,22H,9H2,1H3,(H,18,23)
InChIKeyTWMYYMOAIMVWOB-UHFFFAOYSA-N
XLogP2.29
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide (CID 78867509) is 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NCC(O)c1ccco1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is TWMYYMOAIMVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-10-15(16(23)18-9-13(22)14-6-3-7-24-14)20-21(19-10)12-5-2-4-11(17)8-12/h2-8,13,22H,9H2,1H3,(H,18,23).
What are the key properties of 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 346.77 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 78867509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).