1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide

C18H24N4O2 — CID 27261475

IUPAC1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NC[C@@H]3CCCO3)c2C(C)C)c1
InChIInChI=1S/C18H24N4O2/c1-12(2)17-16(18(23)19-11-15-8-5-9-24-15)20-21-22(17)14-7-4-6-13(3)10-14/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyYXKJNRJRWRCMCK-HNNXBMFYSA-N
MW328.42 g/mol
LogP2.61
Rot. Bonds5

About 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide

1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide (PubChem CID 27261475) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
PubChem CID27261475
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NC[C@@H]3CCCO3)c2C(C)C)c1
InChIInChI=1S/C18H24N4O2/c1-12(2)17-16(18(23)19-11-15-8-5-9-24-15)20-21-22(17)14-7-4-6-13(3)10-14/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyYXKJNRJRWRCMCK-HNNXBMFYSA-N
XLogP2.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide
CID 16652139
1-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
CID 27260652
1-(3-methylphenyl)-3-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 42820453
5-cyclopropyl-1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 110372655
5-amino-1-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442535
1-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 24712301
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159315
5-amino-1-(2-ethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442589
1-(3-fluoro-2-methylphenyl)-5-methyl-N-(oxolan-2-ylmethyl)triazole-4-carboxamide
CID 53333415
2-methyl-1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 4535707
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41427020

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide (CID 27261475) is 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)NC[C@@H]3CCCO3)c2C(C)C)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is YXKJNRJRWRCMCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12(2)17-16(18(23)19-11-15-8-5-9-24-15)20-21-22(17)14-7-4-6-13(3)10-14/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H,19,23)/t15-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide?
1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 27261475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).