4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

C19H28N6 — CID 133460481

IUPAC4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCCC(Cn4nc(C)nc4C)C3)n1)CCCC2
InChIInChI=1S/C19H28N6/c1-13-21-18-9-5-4-8-17(18)19(22-13)24-10-6-7-16(11-24)12-25-15(3)20-14(2)23-25/h16H,4-12H2,1-3H3
InChIKeyJYOSPQBCNPBVET-UHFFFAOYSA-N
MW340.48 g/mol
LogP2.79
Rot. Bonds3

About 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline

4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 133460481) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID133460481
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCCC(Cn4nc(C)nc4C)C3)n1)CCCC2
InChIInChI=1S/C19H28N6/c1-13-21-18-9-5-4-8-17(18)19(22-13)24-10-6-7-16(11-24)12-25-15(3)20-14(2)23-25/h16H,4-12H2,1-3H3
InChIKeyJYOSPQBCNPBVET-UHFFFAOYSA-N
XLogP2.79
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline (CID 133460481) is 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is Cc1nc2c(c(N3CCCC(Cn4nc(C)nc4C)C3)n1)CCCC2.
What is the InChIKey of 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is JYOSPQBCNPBVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-13-21-18-9-5-4-8-17(18)19(22-13)24-10-6-7-16(11-24)12-25-15(3)20-14(2)23-25/h16H,4-12H2,1-3H3.
What are the key properties of 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline?
4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 340.48 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 133460481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).