N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H20N6O2S — CID 7947084

IUPACN-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\c2cccc(Oc3ccccc3)c2)n1)NC1CC1
InChIInChI=1S/C20H20N6O2S/c27-18(22-15-9-10-15)13-29-20-23-19(25-26-20)24-21-12-14-5-4-8-17(11-14)28-16-6-2-1-3-7-16/h1-8,11-12,15H,9-10,13H2,(H,22,27)(H2,23,24,25,26)/b21-12-
InChIKeyFBKWTJQUUPIZNT-MTJSOVHGSA-N
MW408.49 g/mol
LogP3.41
Rot. Bonds9

About N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7947084) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7947084
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C\c2cccc(Oc3ccccc3)c2)n1)NC1CC1
InChIInChI=1S/C20H20N6O2S/c27-18(22-15-9-10-15)13-29-20-23-19(25-26-20)24-21-12-14-5-4-8-17(11-14)28-16-6-2-1-3-7-16/h1-8,11-12,15H,9-10,13H2,(H,22,27)(H2,23,24,25,26)/b21-12-
InChIKeyFBKWTJQUUPIZNT-MTJSOVHGSA-N
XLogP3.41
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7827498
3-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939405
3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939279
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
2-[[5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 17383166
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 29021488
N-cyclopropyl-N'-[(Z)-(3-phenoxyphenyl)methylideneamino]oxamide
CID 9352215
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
N-cyclopentyl-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913367
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17368798

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7947084) is N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(N/N=C\c2cccc(Oc3ccccc3)c2)n1)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FBKWTJQUUPIZNT-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H20N6O2S/c27-18(22-15-9-10-15)13-29-20-23-19(25-26-20)24-21-12-14-5-4-8-17(11-14)28-16-6-2-1-3-7-16/h1-8,11-12,15H,9-10,13H2,(H,22,27)(H2,23,24,25,26)/b21-12-.
What are the key properties of N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 408.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-[(2Z)-2-[(3-phenoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7947084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).