2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide

C13H16ClN5O2 — CID 66268582

IUPAC2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide
SMILESNC(=O)C(Nc1ccc(Cl)cc1)c1cn(CCCO)nn1
InChIInChI=1S/C13H16ClN5O2/c14-9-2-4-10(5-3-9)16-12(13(15)21)11-8-19(18-17-11)6-1-7-20/h2-5,8,12,16,20H,1,6-7H2,(H2,15,21)
InChIKeyXCVHAPPIXHHCLC-UHFFFAOYSA-N
MW309.76 g/mol
LogP0.95
Rot. Bonds7

About 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide

2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide (PubChem CID 66268582) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide
PubChem CID66268582
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide
SMILESNC(=O)C(Nc1ccc(Cl)cc1)c1cn(CCCO)nn1
InChIInChI=1S/C13H16ClN5O2/c14-9-2-4-10(5-3-9)16-12(13(15)21)11-8-19(18-17-11)6-1-7-20/h2-5,8,12,16,20H,1,6-7H2,(H2,15,21)
InChIKeyXCVHAPPIXHHCLC-UHFFFAOYSA-N
XLogP0.95
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide?
The IUPAC name of 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide (CID 66268582) is 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide?
The canonical SMILES for 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide is NC(=O)C(Nc1ccc(Cl)cc1)c1cn(CCCO)nn1.
What is the InChIKey of 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide?
The InChIKey is XCVHAPPIXHHCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c14-9-2-4-10(5-3-9)16-12(13(15)21)11-8-19(18-17-11)6-1-7-20/h2-5,8,12,16,20H,1,6-7H2,(H2,15,21).
What are the key properties of 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide?
2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide has a molecular weight of 309.76 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide is sourced from PubChem (CID 66268582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).