N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine

C16H22N4S — CID 105184397

IUPACN-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnnn1-c1ccccc1)C1CCSC1
InChIInChI=1S/C16H22N4S/c1-2-9-17-16(13-8-10-21-12-13)15-11-18-19-20(15)14-6-4-3-5-7-14/h3-7,11,13,16-17H,2,8-10,12H2,1H3
InChIKeyRFTKZBZSNKSFGE-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.06
Rot. Bonds6

About N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine

N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine (PubChem CID 105184397) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine
PubChem CID105184397
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC NameN-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnnn1-c1ccccc1)C1CCSC1
InChIInChI=1S/C16H22N4S/c1-2-9-17-16(13-8-10-21-12-13)15-11-18-19-20(15)14-6-4-3-5-7-14/h3-7,11,13,16-17H,2,8-10,12H2,1H3
InChIKeyRFTKZBZSNKSFGE-UHFFFAOYSA-N
XLogP3.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-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

2-cyclopropyl-1-(3-phenyltriazol-4-yl)-N-propylpropan-1-amine
CID 105043321
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105094654
N-[(4-chloro-1-methylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105186032
N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105183177
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105180504
N-[thiolan-3-yl-[4-(trifluoromethyl)-3-pyridinyl]methyl]propan-1-amine
CID 102709683
N-ethyl-1-(3-phenyltriazol-4-yl)butan-1-amine
CID 114687204
N-[(3-ethylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105171150
N-[(2,4-difluorophenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105143690
cyclopropyl-(3-phenyltriazol-4-yl)methanamine
CID 114687020
N-[(4-methylcyclohexyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114687454
N-[1,3-thiazol-2-yl(thiolan-3-yl)methyl]propan-1-amine
CID 107133293

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine (CID 105184397) is N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine is CCCNC(c1cnnn1-c1ccccc1)C1CCSC1.
What is the InChIKey of N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine?
The InChIKey is RFTKZBZSNKSFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-9-17-16(13-8-10-21-12-13)15-11-18-19-20(15)14-6-4-3-5-7-14/h3-7,11,13,16-17H,2,8-10,12H2,1H3.
What are the key properties of N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine?
N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine has a molecular weight of 302.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyltriazol-4-yl)-(thiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105184397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).