1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one

C19H16ClN7OS — CID 24740293

IUPAC1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
SMILESCc1cccc(C2C(Cl)C(=O)N2n2c(Cn3nnc4ccccc43)n[nH]c2=S)c1
InChIInChI=1S/C19H16ClN7OS/c1-11-5-4-6-12(9-11)17-16(20)18(28)27(17)26-15(22-23-19(26)29)10-25-14-8-3-2-7-13(14)21-24-25/h2-9,16-17H,10H2,1H3,(H,23,29)
InChIKeyYBMQBFHGQCMGHZ-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.87
Rot. Bonds4

About 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one

1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one (PubChem CID 24740293) has the molecular formula C19H16ClN7OS and a molecular weight of 425.91 g/mol. Its IUPAC name is 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one.

Molecular Properties

Compound Name1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
PubChem CID24740293
Molecular FormulaC19H16ClN7OS
Molecular Weight425.91 g/mol
Exact Mass425.08
IUPAC Name1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one
SMILESCc1cccc(C2C(Cl)C(=O)N2n2c(Cn3nnc4ccccc43)n[nH]c2=S)c1
InChIInChI=1S/C19H16ClN7OS/c1-11-5-4-6-12(9-11)17-16(20)18(28)27(17)26-15(22-23-19(26)29)10-25-14-8-3-2-7-13(14)21-24-25/h2-9,16-17H,10H2,1H3,(H,23,29)
InChIKeyYBMQBFHGQCMGHZ-UHFFFAOYSA-N
XLogP2.87
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 24740292
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one
CID 71594339
1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(4-chlorophenyl)azetidin-2-one
CID 71594494
3-(benzotriazol-1-ylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 14448176
3-(benzotriazol-1-ylmethyl)-4-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 57343408
3-(benzotriazol-1-ylmethyl)-4-butyl-1H-1,2,4-triazole-5-thione
CID 14448175
6-(benzotriazol-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 147129328
1-[[2,6-bis(2,5-dimethylpyrrol-1-yl)-4-pyridinyl]methyl]benzotriazole
CID 137424006
ethyl 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
2-[2-(benzotriazol-1-ylmethyl)-5,6-dimethylbenzimidazol-1-yl]-N,N-dimethylethanamine
CID 6481612
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one
CID 100991672

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one?
The IUPAC name of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one (CID 24740293) is 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one.
What is the SMILES notation for 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one?
The canonical SMILES for 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one is Cc1cccc(C2C(Cl)C(=O)N2n2c(Cn3nnc4ccccc43)n[nH]c2=S)c1.
What is the InChIKey of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one?
The InChIKey is YBMQBFHGQCMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7OS/c1-11-5-4-6-12(9-11)17-16(20)18(28)27(17)26-15(22-23-19(26)29)10-25-14-8-3-2-7-13(14)21-24-25/h2-9,16-17H,10H2,1H3,(H,23,29).
What are the key properties of 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one?
1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one has a molecular weight of 425.91 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methylphenyl)azetidin-2-one is sourced from PubChem (CID 24740293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).