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

C11H16N4S — CID 102832783

IUPACN-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1ccsc1C
InChIInChI=1S/C11H16N4S/c1-3-5-12-10(11-13-7-14-15-11)9-4-6-16-8(9)2/h4,6-7,10,12H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyOOKFXIVVHGXPGN-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.26
Rot. Bonds5

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

N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (PubChem CID 102832783) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
PubChem CID102832783
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1ncn[nH]1)c1ccsc1C
InChIInChI=1S/C11H16N4S/c1-3-5-12-10(11-13-7-14-15-11)9-4-6-16-8(9)2/h4,6-7,10,12H,3,5H2,1-2H3,(H,13,14,15)
InChIKeyOOKFXIVVHGXPGN-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

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Related Compounds

N-[(3-methylthiophen-2-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 79988912
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
N-[(4-bromo-3,5-dimethylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102834065
N-[(2-methoxy-3,4-dimethylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 103433605
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
N-[(2-methylthiophen-3-yl)-quinoxalin-2-ylmethyl]propan-1-amine
CID 107357477
N-[(3-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360196
N-[(2-methylthiophen-3-yl)-(thiadiazol-5-yl)methyl]propan-1-amine
CID 102840891
N-[(5-bromo-2-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 79743288
N-[(5-bromo-3-pyridinyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833386
N-[(2-methoxyphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102831663
4-methyl-3-[propylamino(1H-1,2,4-triazol-5-yl)methyl]pyridin-2-amine
CID 65360572

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine (CID 102832783) is N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is CCCNC(c1ncn[nH]1)c1ccsc1C.
What is the InChIKey of N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
The InChIKey is OOKFXIVVHGXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-3-5-12-10(11-13-7-14-15-11)9-4-6-16-8(9)2/h4,6-7,10,12H,3,5H2,1-2H3,(H,13,14,15).
What are the key properties of N-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine?
N-[(2-methylthiophen-3-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-[(2-methylthiophen-3-yl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 102832783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).