N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

C16H21F3N6O — CID 134705411

IUPACN-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCOCCn1cnnc1CN(C)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C16H21F3N6O/c1-24(9-13-23-20-10-25(13)7-8-26-2)15-21-12-6-4-3-5-11(12)14(22-15)16(17,18)19/h10H,3-9H2,1-2H3
InChIKeyJUNBODFCHGNDIP-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.25
Rot. Bonds6

About N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine (PubChem CID 134705411) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine.

Molecular Properties

Compound NameN-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
PubChem CID134705411
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC NameN-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
SMILESCOCCn1cnnc1CN(C)c1nc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C16H21F3N6O/c1-24(9-13-23-20-10-25(13)7-8-26-2)15-21-12-6-4-3-5-11(12)14(22-15)16(17,18)19/h10H,3-9H2,1-2H3
InChIKeyJUNBODFCHGNDIP-UHFFFAOYSA-N
XLogP2.25
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The IUPAC name of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine (CID 134705411) is N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine.
What is the SMILES notation for N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The canonical SMILES for N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine is COCCn1cnnc1CN(C)c1nc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
The InChIKey is JUNBODFCHGNDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-24(9-13-23-20-10-25(13)7-8-26-2)15-21-12-6-4-3-5-11(12)14(22-15)16(17,18)19/h10H,3-9H2,1-2H3.
What are the key properties of N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine?
N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine has a molecular weight of 370.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine is sourced from PubChem (CID 134705411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).