1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide

C19H16ClN5O2 — CID 53101233

IUPAC1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1nnn(Cc2ccccc2Cl)c1-n1cccc1
InChIInChI=1S/C19H16ClN5O2/c20-16-8-2-1-6-14(16)13-25-19(24-9-3-4-10-24)17(22-23-25)18(26)21-12-15-7-5-11-27-15/h1-11H,12-13H2,(H,21,26)
InChIKeyXMKHRNJDKQNLMB-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.29
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101233) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101233
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1ccco1)c1nnn(Cc2ccccc2Cl)c1-n1cccc1
InChIInChI=1S/C19H16ClN5O2/c20-16-8-2-1-6-14(16)13-25-19(24-9-3-4-10-24)17(22-23-25)18(26)21-12-15-7-5-11-27-15/h1-11H,12-13H2,(H,21,26)
InChIKeyXMKHRNJDKQNLMB-UHFFFAOYSA-N
XLogP3.29
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101233) is 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide is O=C(NCc1ccco1)c1nnn(Cc2ccccc2Cl)c1-n1cccc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is XMKHRNJDKQNLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c20-16-8-2-1-6-14(16)13-25-19(24-9-3-4-10-24)17(22-23-25)18(26)21-12-15-7-5-11-27-15/h1-11H,12-13H2,(H,21,26).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 381.82 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).