3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

C12H14ClN5O2S — CID 133369659

IUPAC3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc([N+](=O)[O-])cc2Cl)n1N
InChIInChI=1S/C12H14ClN5O2S/c1-12(2,3)10-15-16-11(17(10)14)21-9-5-4-7(18(19)20)6-8(9)13/h4-6H,14H2,1-3H3
InChIKeyDSKHJKJIFSREIZ-UHFFFAOYSA-N
MW327.80 g/mol
LogP3.00
Rot. Bonds3

About 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133369659) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
PubChem CID133369659
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc([N+](=O)[O-])cc2Cl)n1N
InChIInChI=1S/C12H14ClN5O2S/c1-12(2,3)10-15-16-11(17(10)14)21-9-5-4-7(18(19)20)6-8(9)13/h4-6H,14H2,1-3H3
InChIKeyDSKHJKJIFSREIZ-UHFFFAOYSA-N
XLogP3.00
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369617
3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
3-ethyl-5-(2-methoxy-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 56772699
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 35975991
3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369651
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369478
2-[[4-amino-5-(difluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzamide
CID 91685738
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
CID 56772726
3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 56772720
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
CID 133374468

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (CID 133369659) is 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(Sc2ccc([N+](=O)[O-])cc2Cl)n1N.
What is the InChIKey of 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is DSKHJKJIFSREIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-12(2,3)10-15-16-11(17(10)14)21-9-5-4-7(18(19)20)6-8(9)13/h4-6H,14H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 327.80 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).