N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C21H20ClN5O3 — CID 60530203

IUPACN-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1
InChIInChI=1S/C21H20ClN5O3/c1-14(27-13-23-12-24-27)21(29)26-18-7-5-17(6-8-18)25-20(28)10-3-15-11-16(22)4-9-19(15)30-2/h3-14H,1-2H3,(H,25,28)(H,26,29)/b10-3+
InChIKeyUWBGLBZFYFAPJH-XCVCLJGOSA-N
MW425.88 g/mol
LogP3.79
Rot. Bonds7

About N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 60530203) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID60530203
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC NameN-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1
InChIInChI=1S/C21H20ClN5O3/c1-14(27-13-23-12-24-27)21(29)26-18-7-5-17(6-8-18)25-20(28)10-3-15-11-16(22)4-9-19(15)30-2/h3-14H,1-2H3,(H,25,28)(H,26,29)/b10-3+
InChIKeyUWBGLBZFYFAPJH-XCVCLJGOSA-N
XLogP3.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409
3-chloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46402720
3-methoxy-4-propan-2-yloxy-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 46431579
N-[2-methoxy-5-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pentanamide
CID 46999025
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42947731
3,5-dichloro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1H-indole-2-carboxamide
CID 60545169
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71994233
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
(E)-3-(5-chloro-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172051

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 60530203) is N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is COc1ccc(Cl)cc1/C=C/C(=O)Nc1ccc(NC(=O)C(C)n2cncn2)cc1.
What is the InChIKey of N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is UWBGLBZFYFAPJH-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-14(27-13-23-12-24-27)21(29)26-18-7-5-17(6-8-18)25-20(28)10-3-15-11-16(22)4-9-19(15)30-2/h3-14H,1-2H3,(H,25,28)(H,26,29)/b10-3+.
What are the key properties of N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 425.88 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 60530203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).