N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C15H17N5S — CID 64519546

IUPACN-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1ccc(-c2csc(CNCCCc3ncn[nH]3)n2)cc1
InChIInChI=1S/C15H17N5S/c1-2-5-12(6-3-1)13-10-21-15(19-13)9-16-8-4-7-14-17-11-18-20-14/h1-3,5-6,10-11,16H,4,7-9H2,(H,17,18,20)
InChIKeyILIZAYCXMLPTKW-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.65
Rot. Bonds7

About N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64519546) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64519546
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC NameN-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1ccc(-c2csc(CNCCCc3ncn[nH]3)n2)cc1
InChIInChI=1S/C15H17N5S/c1-2-5-12(6-3-1)13-10-21-15(19-13)9-16-8-4-7-14-17-11-18-20-14/h1-3,5-6,10-11,16H,4,7-9H2,(H,17,18,20)
InChIKeyILIZAYCXMLPTKW-UHFFFAOYSA-N
XLogP2.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine
CID 62900544
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104770064
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]octan-1-amine
CID 115566923
N',N'-dimethyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 62899204
N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518387
N-[(3-bromothiophen-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 115380238
3-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]butan-1-amine
CID 60961920
2-(1H-imidazol-5-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 64988608
3-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548497
N-(2-methylpropyl)-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 79816985
2-(2-phenyl-1,3-thiazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 122141831
2-butoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 62900725

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64519546) is N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is c1ccc(-c2csc(CNCCCc3ncn[nH]3)n2)cc1.
What is the InChIKey of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is ILIZAYCXMLPTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-2-5-12(6-3-1)13-10-21-15(19-13)9-16-8-4-7-14-17-11-18-20-14/h1-3,5-6,10-11,16H,4,7-9H2,(H,17,18,20).
What are the key properties of N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 299.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64519546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).