4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C12H13N5O2S — CID 6002521

IUPAC4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2S/c1-8(2)11-14-15-12(20)16(11)13-7-9-5-3-4-6-10(9)17(18)19/h3-8H,1-2H3,(H,15,20)/b13-7-
InChIKeyNXFAMKWEKFHAER-QPEQYQDCSA-N
MW291.34 g/mol
LogP2.85
Rot. Bonds4

About 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6002521) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID6002521
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2S/c1-8(2)11-14-15-12(20)16(11)13-7-9-5-3-4-6-10(9)17(18)19/h3-8H,1-2H3,(H,15,20)/b13-7-
InChIKeyNXFAMKWEKFHAER-QPEQYQDCSA-N
XLogP2.85
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822
6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6880483
4-[(E)-(2-bromophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6895471
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519369
2-methoxy-6-nitro-4-[(Z)-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
CID 7728749
4-[(Z)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603
4-[(Z)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519305
3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878605
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519387
3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580858
4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6865618

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 6002521) is 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1/N=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is NXFAMKWEKFHAER-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8(2)11-14-15-12(20)16(11)13-7-9-5-3-4-6-10(9)17(18)19/h3-8H,1-2H3,(H,15,20)/b13-7-.
What are the key properties of 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 291.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6002521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).