3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide

C14H14Cl2N4O — CID 77044382

IUPAC3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCc1ncn[nH]1
InChIInChI=1S/C14H14Cl2N4O/c15-11-5-3-10(8-12(11)16)4-6-14(21)17-7-1-2-13-18-9-19-20-13/h3-6,8-9H,1-2,7H2,(H,17,21)(H,18,19,20)
InChIKeyWRLYUCKPENAQON-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.87
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide (PubChem CID 77044382) has the molecular formula C14H14Cl2N4O and a molecular weight of 325.20 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
PubChem CID77044382
Molecular FormulaC14H14Cl2N4O
Molecular Weight325.20 g/mol
Exact Mass324.05
IUPAC Name3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCc1ncn[nH]1
InChIInChI=1S/C14H14Cl2N4O/c15-11-5-3-10(8-12(11)16)4-6-14(21)17-7-1-2-13-18-9-19-20-13/h3-6,8-9H,1-2,7H2,(H,17,21)(H,18,19,20)
InChIKeyWRLYUCKPENAQON-UHFFFAOYSA-N
XLogP2.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044250
3,4-dichloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64547641
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
CID 77044355
1-(3,4-dichlorophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529659
3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 4676391
3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044373
(E)-3-(3,4-dichlorophenyl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861421
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide (CID 77044382) is 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCc1ncn[nH]1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide?
The InChIKey is WRLYUCKPENAQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O/c15-11-5-3-10(8-12(11)16)4-6-14(21)17-7-1-2-13-18-9-19-20-13/h3-6,8-9H,1-2,7H2,(H,17,21)(H,18,19,20).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide has a molecular weight of 325.20 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide is sourced from PubChem (CID 77044382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).