[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C13H14Cl2N4S — CID 63314327

IUPAC[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2c(Cl)cccc2Cl)n1C1CC1
InChIInChI=1S/C13H14Cl2N4S/c14-10-2-1-3-11(15)9(10)7-20-13-18-17-12(6-16)19(13)8-4-5-8/h1-3,8H,4-7,16H2
InChIKeyIAXPKFYUARYMAY-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.67
Rot. Bonds5

About [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314327) has the molecular formula C13H14Cl2N4S and a molecular weight of 329.26 g/mol. Its IUPAC name is [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63314327
Molecular FormulaC13H14Cl2N4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2c(Cl)cccc2Cl)n1C1CC1
InChIInChI=1S/C13H14Cl2N4S/c14-10-2-1-3-11(15)9(10)7-20-13-18-17-12(6-16)19(13)8-4-5-8/h1-3,8H,4-7,16H2
InChIKeyIAXPKFYUARYMAY-UHFFFAOYSA-N
XLogP3.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63315081
[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314947
[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 116519568
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
[5-[(2-chloro-6-fluorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593104
[5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 55203724
[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314684
[4-cyclopropyl-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314954
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63314775
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55206590
[4-cyclopropyl-5-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 102876969

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63314327) is [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCc2c(Cl)cccc2Cl)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IAXPKFYUARYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S/c14-10-2-1-3-11(15)9(10)7-20-13-18-17-12(6-16)19(13)8-4-5-8/h1-3,8H,4-7,16H2.
What are the key properties of [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 329.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).