N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

C24H22Cl2N6O2 — CID 72943561

IUPACN-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnn3c2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22Cl2N6O2/c1-14-12-31(13-27-14)20-9-7-16(11-22(20)34-2)24(33)28-23-21-5-3-4-19(32(21)30-29-23)15-6-8-17(25)18(26)10-15/h6-13,19H,3-5H2,1-2H3,(H,28,33)
InChIKeySWDRPJQLBWLSGO-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.27
Rot. Bonds5

About N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (PubChem CID 72943561) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
PubChem CID72943561
Molecular FormulaC24H22Cl2N6O2
Molecular Weight497.39 g/mol
Exact Mass496.12
IUPAC NameN-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCOc1cc(C(=O)Nc2nnn3c2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22Cl2N6O2/c1-14-12-31(13-27-14)20-9-7-16(11-22(20)34-2)24(33)28-23-21-5-3-4-19(32(21)30-29-23)15-6-8-17(25)18(26)10-15/h6-13,19H,3-5H2,1-2H3,(H,28,33)
InChIKeySWDRPJQLBWLSGO-UHFFFAOYSA-N
XLogP5.27
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The IUPAC name of N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (CID 72943561) is N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The canonical SMILES for N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is COc1cc(C(=O)Nc2nnn3c2CCCC3c2ccc(Cl)c(Cl)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The InChIKey is SWDRPJQLBWLSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-14-12-31(13-27-14)20-9-7-16(11-22(20)34-2)24(33)28-23-21-5-3-4-19(32(21)30-29-23)15-6-8-17(25)18(26)10-15/h6-13,19H,3-5H2,1-2H3,(H,28,33).
What are the key properties of N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide has a molecular weight of 497.39 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-yl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is sourced from PubChem (CID 72943561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).