N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide

C15H19F3N4O — CID 136513186

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ncn[nH]1)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C15H19F3N4O/c16-15(17,18)14-4-9-1-10(5-14)3-13(2-9,7-14)12(23)19-6-11-20-8-21-22-11/h8-10H,1-7H2,(H,19,23)(H,20,21,22)
InChIKeyADRFVPNTZKDIDC-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.57
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide

N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide (PubChem CID 136513186) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide
PubChem CID136513186
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide
SMILESO=C(NCc1ncn[nH]1)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
InChIInChI=1S/C15H19F3N4O/c16-15(17,18)14-4-9-1-10(5-14)3-13(2-9,7-14)12(23)19-6-11-20-8-21-22-11/h8-10H,1-7H2,(H,19,23)(H,20,21,22)
InChIKeyADRFVPNTZKDIDC-UHFFFAOYSA-N
XLogP2.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 78977006
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79001352
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79001371
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79020004
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81929294
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932631
4,4-difluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 81932652
N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932794
4,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 81932812
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81932835
4,4-difluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 81932856
4,4-difluoro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexane-1-carboxamide
CID 81932911

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide (CID 136513186) is N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide is O=C(NCc1ncn[nH]1)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
The InChIKey is ADRFVPNTZKDIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O/c16-15(17,18)14-4-9-1-10(5-14)3-13(2-9,7-14)12(23)19-6-11-20-8-21-22-11/h8-10H,1-7H2,(H,19,23)(H,20,21,22).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide?
N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide has a molecular weight of 328.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-3-(trifluoromethyl)adamantane-1-carboxamide is sourced from PubChem (CID 136513186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).