N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide

C19H15ClN6O — CID 86688667

IUPACN-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3ccccc3Cl)c2)ccn1
InChIInChI=1S/C19H15ClN6O/c1-12(27)24-18-8-13(6-7-21-18)26-9-15(14-4-2-3-5-17(14)20)16(10-26)19-22-11-23-25-19/h2-11H,1H3,(H,21,24,27)(H,22,23,25)
InChIKeyKSOQVERYSGCPJB-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.94
Rot. Bonds4

About N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide

N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide (PubChem CID 86688667) has the molecular formula C19H15ClN6O and a molecular weight of 378.82 g/mol. Its IUPAC name is N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide
PubChem CID86688667
Molecular FormulaC19H15ClN6O
Molecular Weight378.82 g/mol
Exact Mass378.10
IUPAC NameN-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3ccccc3Cl)c2)ccn1
InChIInChI=1S/C19H15ClN6O/c1-12(27)24-18-8-13(6-7-21-18)26-9-15(14-4-2-3-5-17(14)20)16(10-26)19-22-11-23-25-19/h2-11H,1H3,(H,21,24,27)(H,22,23,25)
InChIKeyKSOQVERYSGCPJB-UHFFFAOYSA-N
XLogP3.94
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide (CID 86688667) is N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-n2cc(-c3ncn[nH]3)c(-c3ccccc3Cl)c2)ccn1.
What is the InChIKey of N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide?
The InChIKey is KSOQVERYSGCPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O/c1-12(27)24-18-8-13(6-7-21-18)26-9-15(14-4-2-3-5-17(14)20)16(10-26)19-22-11-23-25-19/h2-11H,1H3,(H,21,24,27)(H,22,23,25).
What are the key properties of N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide?
N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide has a molecular weight of 378.82 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)pyrrol-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 86688667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).