N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine

C15H10Cl2N6O4S — CID 10411019

IUPACN,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(Nc2ccc(Cl)cc2[N+](=O)[O-])n(-c2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H10Cl2N6O4S/c1-28-15-19-14(18-10-4-2-8(16)6-12(10)22(24)25)21(20-15)11-5-3-9(17)7-13(11)23(26)27/h2-7H,1H3,(H,18,19,20)
InChIKeyFXCCQWHDCNYSLR-UHFFFAOYSA-N
MW441.26 g/mol
LogP4.86
Rot. Bonds6

About N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine

N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine (PubChem CID 10411019) has the molecular formula C15H10Cl2N6O4S and a molecular weight of 441.26 g/mol. Its IUPAC name is N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
PubChem CID10411019
Molecular FormulaC15H10Cl2N6O4S
Molecular Weight441.26 g/mol
Exact Mass439.99
IUPAC NameN,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(Nc2ccc(Cl)cc2[N+](=O)[O-])n(-c2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H10Cl2N6O4S/c1-28-15-19-14(18-10-4-2-8(16)6-12(10)22(24)25)21(20-15)11-5-3-9(17)7-13(11)23(26)27/h2-7H,1H3,(H,18,19,20)
InChIKeyFXCCQWHDCNYSLR-UHFFFAOYSA-N
XLogP4.86
TPSA129.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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CID 62902136
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CID 12888773
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
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1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline
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CID 43686290
3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
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N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
5-(4-chloro-2-nitroanilino)-1H-pyrazole-4-carbaldehyde
CID 175773162
N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 142521651
1-(4-chloro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381138
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894

Frequently Asked Questions

What is the IUPAC name of N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The IUPAC name of N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine (CID 10411019) is N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The canonical SMILES for N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine is CSc1nc(Nc2ccc(Cl)cc2[N+](=O)[O-])n(-c2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The InChIKey is FXCCQWHDCNYSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N6O4S/c1-28-15-19-14(18-10-4-2-8(16)6-12(10)22(24)25)21(20-15)11-5-3-9(17)7-13(11)23(26)27/h2-7H,1H3,(H,18,19,20).
What are the key properties of N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine has a molecular weight of 441.26 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis(4-chloro-2-nitrophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 10411019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).