2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide

C8H12ClN5O2 — CID 80689665

IUPAC2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
SMILESCn1cnc(CCNC(=O)NC(=O)CCl)n1
InChIInChI=1S/C8H12ClN5O2/c1-14-5-11-6(13-14)2-3-10-8(16)12-7(15)4-9/h5H,2-4H2,1H3,(H2,10,12,15,16)
InChIKeyIXIOQESYBLMLBS-UHFFFAOYSA-N
MW245.67 g/mol
LogP-0.58
Rot. Bonds4

About 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide

2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide (PubChem CID 80689665) has the molecular formula C8H12ClN5O2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
PubChem CID80689665
Molecular FormulaC8H12ClN5O2
Molecular Weight245.67 g/mol
Exact Mass245.07
IUPAC Name2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
SMILESCn1cnc(CCNC(=O)NC(=O)CCl)n1
InChIInChI=1S/C8H12ClN5O2/c1-14-5-11-6(13-14)2-3-10-8(16)12-7(15)4-9/h5H,2-4H2,1H3,(H2,10,12,15,16)
InChIKeyIXIOQESYBLMLBS-UHFFFAOYSA-N
XLogP-0.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylacetamide
CID 80686448
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]acetamide
CID 80688704
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 80688771
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
2-[(2-methylpropan-2-yl)oxy]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 112605558
3-amino-3-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80682439
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80688622
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide?
The IUPAC name of 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide (CID 80689665) is 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide is Cn1cnc(CCNC(=O)NC(=O)CCl)n1.
What is the InChIKey of 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide?
The InChIKey is IXIOQESYBLMLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5O2/c1-14-5-11-6(13-14)2-3-10-8(16)12-7(15)4-9/h5H,2-4H2,1H3,(H2,10,12,15,16).
What are the key properties of 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide?
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide has a molecular weight of 245.67 g/mol, XLogP of -0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide is sourced from PubChem (CID 80689665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).