1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C15H13N7O2S — CID 73362660

IUPAC1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(C)nc(Sc2ccc(C=Nn3cnnc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H13N7O2S/c1-10-5-11(2)20-15(19-10)25-14-4-3-12(6-13(14)22(23)24)7-18-21-8-16-17-9-21/h3-9H,1-2H3
InChIKeyQVVQPBSKOGIZCV-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.63
Rot. Bonds5

About 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 73362660) has the molecular formula C15H13N7O2S and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID73362660
Molecular FormulaC15H13N7O2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC Name1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1cc(C)nc(Sc2ccc(C=Nn3cnnc3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H13N7O2S/c1-10-5-11(2)20-15(19-10)25-14-4-3-12(6-13(14)22(23)24)7-18-21-8-16-17-9-21/h3-9H,1-2H3
InChIKeyQVVQPBSKOGIZCV-UHFFFAOYSA-N
XLogP2.63
TPSA111.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
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

(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
CID 126117687
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9331949
(E)-N-morpholin-4-yl-1-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methanimine
CID 6904910
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 73362660) is 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is Cc1cc(C)nc(Sc2ccc(C=Nn3cnnc3)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is QVVQPBSKOGIZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O2S/c1-10-5-11(2)20-15(19-10)25-14-4-3-12(6-13(14)22(23)24)7-18-21-8-16-17-9-21/h3-9H,1-2H3.
What are the key properties of 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 355.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 73362660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).