4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol

C14H17N3OS — CID 14328504

IUPAC4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
SMILESCC(C)(C)C(O)(C#Cc1cccs1)Cn1cncn1
InChIInChI=1S/C14H17N3OS/c1-13(2,3)14(18,9-17-11-15-10-16-17)7-6-12-5-4-8-19-12/h4-5,8,10-11,18H,9H2,1-3H3
InChIKeyJVVNXDIFVBJFBK-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.17
Rot. Bonds2

About 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol

4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol (PubChem CID 14328504) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
PubChem CID14328504
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
SMILESCC(C)(C)C(O)(C#Cc1cccs1)Cn1cncn1
InChIInChI=1S/C14H17N3OS/c1-13(2,3)14(18,9-17-11-15-10-16-17)7-6-12-5-4-8-19-12/h4-5,8,10-11,18H,9H2,1-3H3
InChIKeyJVVNXDIFVBJFBK-UHFFFAOYSA-N
XLogP2.17
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol with MolForge

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Related Compounds

2-methyl-4-thiophen-2-ylbut-3-yne-1,2-diol
CID 44519880
(Z)-4-methyl-5-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)hex-4-en-3-ol
CID 70384460
trimethyl-(2-methyl-4-thiophen-2-ylbut-3-yn-2-yl)oxysilane
CID 146003769
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol
CID 131951926
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
(1S)-1-phenyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 40634096
1-(2,4-dichlorophenyl)-5-methoxyimino-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol
CID 54269507
1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 12960128
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499
(E)-1-(2-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pent-1-en-3-ol
CID 19994976

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
The IUPAC name of 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol (CID 14328504) is 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
The canonical SMILES for 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol is CC(C)(C)C(O)(C#Cc1cccs1)Cn1cncn1.
What is the InChIKey of 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
The InChIKey is JVVNXDIFVBJFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-13(2,3)14(18,9-17-11-15-10-16-17)7-6-12-5-4-8-19-12/h4-5,8,10-11,18H,9H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol?
4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol has a molecular weight of 275.38 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-thiophen-2-yl-3-(1,2,4-triazol-1-ylmethyl)pent-1-yn-3-ol is sourced from PubChem (CID 14328504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).