(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one

C15H18N4OS — CID 6449596

IUPAC(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one
SMILESCCCC/C(=C/C(=O)c1ccccc1)Sc1nncn1N
InChIInChI=1S/C15H18N4OS/c1-2-3-9-13(21-15-18-17-11-19(15)16)10-14(20)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9,16H2,1H3/b13-10-
InChIKeyRJNUFSZVSJUMSN-RAXLEYEMSA-N
MW302.40 g/mol
LogP3.04
Rot. Bonds7

About (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one

(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one (PubChem CID 6449596) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one
PubChem CID6449596
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one
SMILESCCCC/C(=C/C(=O)c1ccccc1)Sc1nncn1N
InChIInChI=1S/C15H18N4OS/c1-2-3-9-13(21-15-18-17-11-19(15)16)10-14(20)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9,16H2,1H3/b13-10-
InChIKeyRJNUFSZVSJUMSN-RAXLEYEMSA-N
XLogP3.04
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-1-(4-fluorophenyl)ethanone
CID 1711484
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
1-(4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 579500
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 1644310

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one?
The IUPAC name of (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one (CID 6449596) is (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one.
What is the SMILES notation for (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one?
The canonical SMILES for (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one is CCCC/C(=C/C(=O)c1ccccc1)Sc1nncn1N.
What is the InChIKey of (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one?
The InChIKey is RJNUFSZVSJUMSN-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-2-3-9-13(21-15-18-17-11-19(15)16)10-14(20)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9,16H2,1H3/b13-10-.
What are the key properties of (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one?
(Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylhept-2-en-1-one is sourced from PubChem (CID 6449596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).