1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide

C17H21ClN4O2 — CID 16652139

IUPAC1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCC2CCCO2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O2/c1-11(2)16-15(17(23)19-10-14-4-3-9-24-14)20-21-22(16)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,23)
InChIKeyOKBSGNHFHXBADY-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.95
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide

1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide (PubChem CID 16652139) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide
PubChem CID16652139
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCC2CCCO2)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O2/c1-11(2)16-15(17(23)19-10-14-4-3-9-24-14)20-21-22(16)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,23)
InChIKeyOKBSGNHFHXBADY-UHFFFAOYSA-N
XLogP2.95
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
CID 27260652
1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
CID 27261475
5-amino-1-(2-ethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442589
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2610421
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18230753
5-amino-1-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442535
1-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 156601815
1-(4-chlorophenyl)-4-oxo-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridazine-3-carboxamide
CID 42278590
2-[(4-chlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2912562
1-(3-fluoro-2-methylphenyl)-5-methyl-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 53333415
5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 30823116
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide (CID 16652139) is 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide is CC(C)c1c(C(=O)NCC2CCCO2)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is OKBSGNHFHXBADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11(2)16-15(17(23)19-10-14-4-3-9-24-14)20-21-22(16)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,23).
What are the key properties of 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide?
1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 16652139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).