N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine

C19H15N7O2S — CID 6416524

IUPACN-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
SMILESCn1ccnc1Sc1ccc(/C=N\Nc2nncc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N7O2S/c1-25-9-8-20-19(25)29-17-7-6-13(10-16(17)26(27)28)11-21-23-18-15-5-3-2-4-14(15)12-22-24-18/h2-12H,1H3,(H,23,24)/b21-11-
InChIKeyYXQVHABSVXRZLR-NHDPSOOVSA-N
MW405.44 g/mol
LogP3.87
Rot. Bonds6

About N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine

N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine (PubChem CID 6416524) has the molecular formula C19H15N7O2S and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
PubChem CID6416524
Molecular FormulaC19H15N7O2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC NameN-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
SMILESCn1ccnc1Sc1ccc(/C=N\Nc2nncc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15N7O2S/c1-25-9-8-20-19(25)29-17-7-6-13(10-16(17)26(27)28)11-21-23-18-15-5-3-2-4-14(15)12-22-24-18/h2-12H,1H3,(H,23,24)/b21-11-
InChIKeyYXQVHABSVXRZLR-NHDPSOOVSA-N
XLogP3.87
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
CID 5435293
N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4830838
N-[(Z)-(1-methylimidazol-2-yl)methylideneamino]phthalazin-1-amine
CID 95185537
N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 98071319
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one
CID 6307677
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
CID 71903071
N-[(3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6831939
2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 98064920
N-(pyridin-2-ylmethylideneamino)phthalazin-1-amine
CID 24792239
tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate
CID 6904997
2-methoxy-5-[(phthalazin-1-ylhydrazinylidene)methyl]phenol
CID 6799193

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine?
The IUPAC name of N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine (CID 6416524) is N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine.
What is the SMILES notation for N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine?
The canonical SMILES for N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine is Cn1ccnc1Sc1ccc(/C=N\Nc2nncc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine?
The InChIKey is YXQVHABSVXRZLR-NHDPSOOVSA-N. The full InChI is InChI=1S/C19H15N7O2S/c1-25-9-8-20-19(25)29-17-7-6-13(10-16(17)26(27)28)11-21-23-18-15-5-3-2-4-14(15)12-22-24-18/h2-12H,1H3,(H,23,24)/b21-11-.
What are the key properties of N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine?
N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine has a molecular weight of 405.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine is sourced from PubChem (CID 6416524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).