4-butyl-1-(thiophen-2-ylmethyl)triazole

C11H15N3S — CID 174712957

IUPAC4-butyl-1-(thiophen-2-ylmethyl)triazole
SMILESCCCCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C11H15N3S/c1-2-3-5-10-8-14(13-12-10)9-11-6-4-7-15-11/h4,6-8H,2-3,5,9H2,1H3
InChIKeyRQXGYRKUGULAGH-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.73
Rot. Bonds5

About 4-butyl-1-(thiophen-2-ylmethyl)triazole

4-butyl-1-(thiophen-2-ylmethyl)triazole (PubChem CID 174712957) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 4-butyl-1-(thiophen-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(thiophen-2-ylmethyl)triazole
PubChem CID174712957
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name4-butyl-1-(thiophen-2-ylmethyl)triazole
SMILESCCCCc1cn(Cc2cccs2)nn1
InChIInChI=1S/C11H15N3S/c1-2-3-5-10-8-14(13-12-10)9-11-6-4-7-15-11/h4,6-8H,2-3,5,9H2,1H3
InChIKeyRQXGYRKUGULAGH-UHFFFAOYSA-N
XLogP2.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Kpc-2-IN-1
CID 145961231
[3-[(4-Thiophen-2-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145961310
[4-[(4-Thiophen-3-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145962865
[4-[(4-Thiophen-2-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145962952
[3-(4-Thiophen-2-yltriazol-1-yl)phenyl]boronic acid
CID 168293550
N-methyl-1-(1-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
CID 28139267
3-[(5-Methyltriazol-1-yl)methyl]-5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519644
4-Thiophen-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
CID 162660090
1-(1-phenylethyl)-4-[(Z)-2-thiophen-2-ylethenyl]triazole
CID 168270673
1-prop-2-enyl-4-[(E)-2-thiophen-2-ylethenyl]triazole
CID 168272163
1-propyl-4-[(E)-2-thiophen-2-ylethenyl]triazole
CID 168276017
1-prop-2-enyl-4-[(Z)-2-thiophen-2-ylethenyl]triazole
CID 168285403

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(thiophen-2-ylmethyl)triazole?
The IUPAC name of 4-butyl-1-(thiophen-2-ylmethyl)triazole (CID 174712957) is 4-butyl-1-(thiophen-2-ylmethyl)triazole.
What is the SMILES notation for 4-butyl-1-(thiophen-2-ylmethyl)triazole?
The canonical SMILES for 4-butyl-1-(thiophen-2-ylmethyl)triazole is CCCCc1cn(Cc2cccs2)nn1.
What is the InChIKey of 4-butyl-1-(thiophen-2-ylmethyl)triazole?
The InChIKey is RQXGYRKUGULAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-2-3-5-10-8-14(13-12-10)9-11-6-4-7-15-11/h4,6-8H,2-3,5,9H2,1H3.
What are the key properties of 4-butyl-1-(thiophen-2-ylmethyl)triazole?
4-butyl-1-(thiophen-2-ylmethyl)triazole has a molecular weight of 221.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(thiophen-2-ylmethyl)triazole is sourced from PubChem (CID 174712957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).