N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

C16H18N6O2 — CID 72888455

IUPACN-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1ncnc1[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C16H18N6O2/c1-11(23)21-13(7-12-8-17-9-18-12)16-19-10-20-22(16)14-5-3-4-6-15(14)24-2/h3-6,8-10,13H,7H2,1-2H3,(H,17,18)(H,21,23)/t13-/m0/s1
InChIKeySIQQWOXTCBXHTA-ZDUSSCGKSA-N
MW326.36 g/mol
LogP1.42
Rot. Bonds6

About N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide

N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 72888455) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID72888455
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC NameN-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccccc1-n1ncnc1[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C16H18N6O2/c1-11(23)21-13(7-12-8-17-9-18-12)16-19-10-20-22(16)14-5-3-4-6-15(14)24-2/h3-6,8-10,13H,7H2,1-2H3,(H,17,18)(H,21,23)/t13-/m0/s1
InChIKeySIQQWOXTCBXHTA-ZDUSSCGKSA-N
XLogP1.42
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide (CID 72888455) is N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccccc1-n1ncnc1[C@H](Cc1cnc[nH]1)NC(C)=O.
What is the InChIKey of N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is SIQQWOXTCBXHTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-11(23)21-13(7-12-8-17-9-18-12)16-19-10-20-22(16)14-5-3-4-6-15(14)24-2/h3-6,8-10,13H,7H2,1-2H3,(H,17,18)(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide?
N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 326.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(1H-imidazol-5-yl)-1-[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 72888455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).