4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine

C12H12Cl2N4S — CID 38667321

IUPAC4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(SCc2ccc(Cl)cc2Cl)n1C1CC1
InChIInChI=1S/C12H12Cl2N4S/c13-8-2-1-7(10(14)5-8)6-19-12-17-16-11(15)18(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H2,15,16)
InChIKeyPMTBLQNHVULCHN-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.79
Rot. Bonds4

About 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine

4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 38667321) has the molecular formula C12H12Cl2N4S and a molecular weight of 315.23 g/mol. Its IUPAC name is 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID38667321
Molecular FormulaC12H12Cl2N4S
Molecular Weight315.23 g/mol
Exact Mass314.02
IUPAC Name4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nnc(SCc2ccc(Cl)cc2Cl)n1C1CC1
InChIInChI=1S/C12H12Cl2N4S/c13-8-2-1-7(10(14)5-8)6-19-12-17-16-11(15)18(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H2,15,16)
InChIKeyPMTBLQNHVULCHN-UHFFFAOYSA-N
XLogP3.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373737
4-cyclohexyl-3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
CID 42798408
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 62101926
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 39075758
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 39076201
[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 116519568
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 8723107
2-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-chlorophenyl)propyl]acetamide
CID 47025945
3-[(2,4-dichlorophenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 31609642
4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-cyclohexyl-1,2,4-triazol-3-yl]pyridine
CID 134065537

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine (CID 38667321) is 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine is Nc1nnc(SCc2ccc(Cl)cc2Cl)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is PMTBLQNHVULCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4S/c13-8-2-1-7(10(14)5-8)6-19-12-17-16-11(15)18(12)9-3-4-9/h1-2,5,9H,3-4,6H2,(H2,15,16).
What are the key properties of 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine?
4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 315.23 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 38667321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).