2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide

C16H17Cl2N5O2 — CID 43071026

IUPAC2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2(C)CC2(Cl)Cl)cc1)n1cncn1
InChIInChI=1S/C16H17Cl2N5O2/c1-10(23-9-19-8-20-23)13(24)21-11-3-5-12(6-4-11)22-14(25)15(2)7-16(15,17)18/h3-6,8-10H,7H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWHWCSXXKUDHQPK-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.00
Rot. Bonds5

About 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide (PubChem CID 43071026) has the molecular formula C16H17Cl2N5O2 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide
PubChem CID43071026
Molecular FormulaC16H17Cl2N5O2
Molecular Weight382.25 g/mol
Exact Mass381.08
IUPAC Name2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide
SMILESCC(C(=O)Nc1ccc(NC(=O)C2(C)CC2(Cl)Cl)cc1)n1cncn1
InChIInChI=1S/C16H17Cl2N5O2/c1-10(23-9-19-8-20-23)13(24)21-11-3-5-12(6-4-11)22-14(25)15(2)7-16(15,17)18/h3-6,8-10H,7H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyWHWCSXXKUDHQPK-UHFFFAOYSA-N
XLogP3.00
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.00
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-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
(2R)-N-[4-(1-adamantyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37072589
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
2-[[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180633
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
N-(3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729037
6-oxo-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-pyridazine-3-carboxamide
CID 43071048
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
5-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 43071036
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide (CID 43071026) is 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide is CC(C(=O)Nc1ccc(NC(=O)C2(C)CC2(Cl)Cl)cc1)n1cncn1.
What is the InChIKey of 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is WHWCSXXKUDHQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2/c1-10(23-9-19-8-20-23)13(24)21-11-3-5-12(6-4-11)22-14(25)15(2)7-16(15,17)18/h3-6,8-10H,7H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 382.25 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 43071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).