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

C11H16N4S — CID 79988912

IUPACN-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1sccc1C
InChIInChI=1S/C11H16N4S/c1-3-5-12-9(11-13-7-14-15-11)10-8(2)4-6-16-10/h4,6-7,9,12H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyBZZUGVJXGZIFBX-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.26
Rot. Bonds5

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

N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 79988912) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID79988912
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1sccc1C
InChIInChI=1S/C11H16N4S/c1-3-5-12-9(11-13-7-14-15-11)10-8(2)4-6-16-10/h4,6-7,9,12H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyBZZUGVJXGZIFBX-UHFFFAOYSA-N
XLogP2.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 102832783
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[(3-methylthiophen-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43495885
N-[(2-methoxy-3,4-dimethylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 103433605
4-methyl-3-[propylamino(1H-1,2,4-triazol-5-yl)methyl]pyridin-2-amine
CID 65360572
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
N-[(2,6-dichlorophenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 63503475
N-[(2,6-difluorophenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 55006823
N-[(4-bromo-3,5-dimethylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 114330849
N,N-dimethyl-4-[(3-methylthiophen-2-yl)-(propylamino)methyl]aniline
CID 105166487
N-[(3-methylthiophen-2-yl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]propan-1-amine
CID 105166549
N-[(1-ethylpyrazol-4-yl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 115815713

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 79988912) is N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1ncn[nH]1)c1sccc1C.
What is the InChIKey of N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is BZZUGVJXGZIFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-3-5-12-9(11-13-7-14-15-11)10-8(2)4-6-16-10/h4,6-7,9,12H,3,5H2,1-2H3,(H,13,14,15).
What are the key properties of N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 79988912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).