tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate

C15H18N6O4S — CID 6904997

IUPACtert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate
SMILESCn1cnnc1Sc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O4S/c1-15(2,3)25-14(22)19-16-8-10-5-6-12(11(7-10)21(23)24)26-13-18-17-9-20(13)4/h5-9H,1-4H3,(H,19,22)/b16-8+
InChIKeyILKMVNMBGCMORZ-LZYBPNLTSA-N
MW378.41 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate

tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate (PubChem CID 6904997) has the molecular formula C15H18N6O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate
PubChem CID6904997
Molecular FormulaC15H18N6O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Nametert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate
SMILESCn1cnnc1Sc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N6O4S/c1-15(2,3)25-14(22)19-16-8-10-5-6-12(11(7-10)21(23)24)26-13-18-17-9-20(13)4/h5-9H,1-4H3,(H,19,22)/b16-8+
InChIKeyILKMVNMBGCMORZ-LZYBPNLTSA-N
XLogP2.73
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.73
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'}

Analyze tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate (CID 6904997) is tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate is Cn1cnnc1Sc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate?
The InChIKey is ILKMVNMBGCMORZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H18N6O4S/c1-15(2,3)25-14(22)19-16-8-10-5-6-12(11(7-10)21(23)24)26-13-18-17-9-20(13)4/h5-9H,1-4H3,(H,19,22)/b16-8+.
What are the key properties of tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate?
tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate has a molecular weight of 378.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]carbamate is sourced from PubChem (CID 6904997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).