N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C19H20N4O2S — CID 90610596

IUPACN-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(c1cnn(-c2ccccc2)n1)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C19H20N4O2S/c24-19(18-13-20-23(21-18)16-5-2-1-3-6-16)22(14-17-7-4-12-26-17)15-8-10-25-11-9-15/h1-7,12-13,15H,8-11,14H2
InChIKeyPKTJIRYCOLQERC-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.15
Rot. Bonds5

About N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 90610596) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID90610596
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(c1cnn(-c2ccccc2)n1)N(Cc1cccs1)C1CCOCC1
InChIInChI=1S/C19H20N4O2S/c24-19(18-13-20-23(21-18)16-5-2-1-3-6-16)22(14-17-7-4-12-26-17)15-8-10-25-11-9-15/h1-7,12-13,15H,8-11,14H2
InChIKeyPKTJIRYCOLQERC-UHFFFAOYSA-N
XLogP3.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 90610596) is N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is O=C(c1cnn(-c2ccccc2)n1)N(Cc1cccs1)C1CCOCC1.
What is the InChIKey of N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is PKTJIRYCOLQERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-19(18-13-20-23(21-18)16-5-2-1-3-6-16)22(14-17-7-4-12-26-17)15-8-10-25-11-9-15/h1-7,12-13,15H,8-11,14H2.
What are the key properties of N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-2-phenyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 90610596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).