1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole

C16H19N5S — CID 56714734

IUPAC1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole
SMILESCc1ccsc1-c1cn(CC2(Cn3ccnc3C)CC2)nn1
InChIInChI=1S/C16H19N5S/c1-12-3-8-22-15(12)14-9-21(19-18-14)11-16(4-5-16)10-20-7-6-17-13(20)2/h3,6-9H,4-5,10-11H2,1-2H3
InChIKeyLQGHHMCPJWHBFB-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.30
Rot. Bonds5

About 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole

1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole (PubChem CID 56714734) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole.

Molecular Properties

Compound Name1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole
PubChem CID56714734
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC Name1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole
SMILESCc1ccsc1-c1cn(CC2(Cn3ccnc3C)CC2)nn1
InChIInChI=1S/C16H19N5S/c1-12-3-8-22-15(12)14-9-21(19-18-14)11-16(4-5-16)10-20-7-6-17-13(20)2/h3,6-9H,4-5,10-11H2,1-2H3
InChIKeyLQGHHMCPJWHBFB-UHFFFAOYSA-N
XLogP3.30
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole?
The IUPAC name of 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole (CID 56714734) is 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole.
What is the SMILES notation for 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole?
The canonical SMILES for 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole is Cc1ccsc1-c1cn(CC2(Cn3ccnc3C)CC2)nn1.
What is the InChIKey of 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole?
The InChIKey is LQGHHMCPJWHBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-12-3-8-22-15(12)14-9-21(19-18-14)11-16(4-5-16)10-20-7-6-17-13(20)2/h3,6-9H,4-5,10-11H2,1-2H3.
What are the key properties of 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole?
1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole has a molecular weight of 313.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-methylimidazol-1-yl)methyl]cyclopropyl]methyl]-4-(3-methylthiophen-2-yl)triazole is sourced from PubChem (CID 56714734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).