N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

C18H20ClN5O — CID 53101240

IUPACN-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCCC(C)NC(=O)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C18H20ClN5O/c1-3-13(2)20-17(25)16-18(23-10-4-5-11-23)24(22-21-16)12-14-6-8-15(19)9-7-14/h4-11,13H,3,12H2,1-2H3,(H,20,25)
InChIKeyJSYCQOQJKJPLHW-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.30
Rot. Bonds6

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

N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101240) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101240
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC NameN-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCCC(C)NC(=O)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C18H20ClN5O/c1-3-13(2)20-17(25)16-18(23-10-4-5-11-23)24(22-21-16)12-14-6-8-15(19)9-7-14/h4-11,13H,3,12H2,1-2H3,(H,20,25)
InChIKeyJSYCQOQJKJPLHW-UHFFFAOYSA-N
XLogP3.30
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101240) is N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is CCC(C)NC(=O)c1nnn(Cc2ccc(Cl)cc2)c1-n1cccc1.
What is the InChIKey of N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is JSYCQOQJKJPLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-3-13(2)20-17(25)16-18(23-10-4-5-11-23)24(22-21-16)12-14-6-8-15(19)9-7-14/h4-11,13H,3,12H2,1-2H3,(H,20,25).
What are the key properties of N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 357.85 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).