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

C12H18N4S — CID 114222537

IUPAC3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine
SMILESCCn1nncc1NC(C)Cc1ccc(C)s1
InChIInChI=1S/C12H18N4S/c1-4-16-12(8-13-15-16)14-9(2)7-11-6-5-10(3)17-11/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyPOSRXOPKZLTTEW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.71
Rot. Bonds5

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

3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine (PubChem CID 114222537) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine.

Molecular Properties

Compound Name3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine
PubChem CID114222537
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine
SMILESCCn1nncc1NC(C)Cc1ccc(C)s1
InChIInChI=1S/C12H18N4S/c1-4-16-12(8-13-15-16)14-9(2)7-11-6-5-10(3)17-11/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyPOSRXOPKZLTTEW-UHFFFAOYSA-N
XLogP2.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine?
The IUPAC name of 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine (CID 114222537) is 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine.
What is the SMILES notation for 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine?
The canonical SMILES for 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine is CCn1nncc1NC(C)Cc1ccc(C)s1.
What is the InChIKey of 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine?
The InChIKey is POSRXOPKZLTTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-4-16-12(8-13-15-16)14-9(2)7-11-6-5-10(3)17-11/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine?
3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine has a molecular weight of 250.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]triazol-4-amine is sourced from PubChem (CID 114222537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).