4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole

C17H17ClN4O — CID 157016988

IUPAC4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nnc2n1CC(c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H17ClN4O/c1-10-15(11(2)23-21-10)8-17-20-19-16-7-13(9-22(16)17)12-3-5-14(18)6-4-12/h3-6,13H,7-9H2,1-2H3
InChIKeyRDQVCSVQMMVIEY-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.47
Rot. Bonds3

About 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 157016988) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID157016988
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1Cc1nnc2n1CC(c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H17ClN4O/c1-10-15(11(2)23-21-10)8-17-20-19-16-7-13(9-22(16)17)12-3-5-14(18)6-4-12/h3-6,13H,7-9H2,1-2H3
InChIKeyRDQVCSVQMMVIEY-UHFFFAOYSA-N
XLogP3.47
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

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CID 95302274
4-[[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 53369307
(5R)-5-benzyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163309048
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propanamide
CID 86772376
6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 139598980
N-[(4-chlorophenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylacetamide
CID 134028802
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 84603511
5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115470175
(3R,5S)-5-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350539
(1S,7S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
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2-(4-chlorophenoxy)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylethanamine
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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 157016988) is 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1Cc1nnc2n1CC(c1ccc(Cl)cc1)C2.
What is the InChIKey of 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is RDQVCSVQMMVIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-10-15(11(2)23-21-10)8-17-20-19-16-7-13(9-22(16)17)12-3-5-14(18)6-4-12/h3-6,13H,7-9H2,1-2H3.
What are the key properties of 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 328.80 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 157016988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).