1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one

C21H21ClN4O2 — CID 90366857

IUPAC1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESC=CCn1c(CCC(=O)Cc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1
InChIInChI=1S/C21H21ClN4O2/c1-3-11-26-20(24-25-21(26)16-5-4-10-23-14-16)9-7-17(27)12-15-6-8-19(28-2)18(22)13-15/h3-6,8,10,13-14H,1,7,9,11-12H2,2H3
InChIKeyNFWCRYUDFWFRNF-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.93
Rot. Bonds9

About 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one

1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 90366857) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID90366857
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESC=CCn1c(CCC(=O)Cc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1
InChIInChI=1S/C21H21ClN4O2/c1-3-11-26-20(24-25-21(26)16-5-4-10-23-14-16)9-7-17(27)12-15-6-8-19(28-2)18(22)13-15/h3-6,8,10,13-14H,1,7,9,11-12H2,2H3
InChIKeyNFWCRYUDFWFRNF-UHFFFAOYSA-N
XLogP3.93
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one (CID 90366857) is 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one is C=CCn1c(CCC(=O)Cc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is NFWCRYUDFWFRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-3-11-26-20(24-25-21(26)16-5-4-10-23-14-16)9-7-17(27)12-15-6-8-19(28-2)18(22)13-15/h3-6,8,10,13-14H,1,7,9,11-12H2,2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one?
1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 396.88 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 90366857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).