1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide

C16H22N4O2 — CID 119047859

IUPAC1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(Cn2nnc(C(=O)NC[C@H](C)O)c2C)cc1
InChIInChI=1S/C16H22N4O2/c1-4-13-5-7-14(8-6-13)10-20-12(3)15(18-19-20)16(22)17-9-11(2)21/h5-8,11,21H,4,9-10H2,1-3H3,(H,17,22)/t11-/m0/s1
InChIKeyZSCIRFSFYYRDQC-NSHDSACASA-N
MW302.38 g/mol
LogP1.31
Rot. Bonds6

About 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide

1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide (PubChem CID 119047859) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide
PubChem CID119047859
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(Cn2nnc(C(=O)NC[C@H](C)O)c2C)cc1
InChIInChI=1S/C16H22N4O2/c1-4-13-5-7-14(8-6-13)10-20-12(3)15(18-19-20)16(22)17-9-11(2)21/h5-8,11,21H,4,9-10H2,1-3H3,(H,17,22)/t11-/m0/s1
InChIKeyZSCIRFSFYYRDQC-NSHDSACASA-N
XLogP1.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide (CID 119047859) is 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide is CCc1ccc(Cn2nnc(C(=O)NC[C@H](C)O)c2C)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide?
The InChIKey is ZSCIRFSFYYRDQC-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-13-5-7-14(8-6-13)10-20-12(3)15(18-19-20)16(22)17-9-11(2)21/h5-8,11,21H,4,9-10H2,1-3H3,(H,17,22)/t11-/m0/s1.
What are the key properties of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide?
1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 119047859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).