3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine

C14H16Cl2N4O2S — CID 30929132

IUPAC3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SC[C@@H]3CC3(Cl)Cl)n2N)cc1OC
InChIInChI=1S/C14H16Cl2N4O2S/c1-21-10-4-3-8(5-11(10)22-2)12-18-19-13(20(12)17)23-7-9-6-14(9,15)16/h3-5,9H,6-7,17H2,1-2H3/t9-/m0/s1
InChIKeyNDKDJSDZCMPJLJ-VIFPVBQESA-N
MW375.28 g/mol
LogP2.96
Rot. Bonds6

About 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine

3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 30929132) has the molecular formula C14H16Cl2N4O2S and a molecular weight of 375.28 g/mol. Its IUPAC name is 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID30929132
Molecular FormulaC14H16Cl2N4O2S
Molecular Weight375.28 g/mol
Exact Mass374.04
IUPAC Name3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SC[C@@H]3CC3(Cl)Cl)n2N)cc1OC
InChIInChI=1S/C14H16Cl2N4O2S/c1-21-10-4-3-8(5-11(10)22-2)12-18-19-13(20(12)17)23-7-9-6-14(9,15)16/h3-5,9H,6-7,17H2,1-2H3/t9-/m0/s1
InChIKeyNDKDJSDZCMPJLJ-VIFPVBQESA-N
XLogP2.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 18224827
1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4845758
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2646452
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 1398565
5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole
CID 41075430
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-(3,4-dimethoxyphenyl)-5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 18268005
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methylphenoxy)phenyl]acetamide
CID 24571174
3-(4-tert-butylphenyl)-5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 4839924
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 16575604
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine (CID 30929132) is 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SC[C@@H]3CC3(Cl)Cl)n2N)cc1OC.
What is the InChIKey of 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is NDKDJSDZCMPJLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16Cl2N4O2S/c1-21-10-4-3-8(5-11(10)22-2)12-18-19-13(20(12)17)23-7-9-6-14(9,15)16/h3-5,9H,6-7,17H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 375.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 30929132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).