2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride

C10H13ClN6O — CID 154897279

IUPAC2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(Cn2cncn2)nc2c1CCNC2
InChIInChI=1S/C10H12N6O.ClH/c17-10-7-1-2-11-3-8(7)14-9(15-10)4-16-6-12-5-13-16;/h5-6,11H,1-4H2,(H,14,15,17);1H
InChIKeyDCTQPWOERUAKNP-UHFFFAOYSA-N
MW268.71 g/mol
LogP-0.52
Rot. Bonds2

About 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride

2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride (PubChem CID 154897279) has the molecular formula C10H13ClN6O and a molecular weight of 268.71 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride
PubChem CID154897279
Molecular FormulaC10H13ClN6O
Molecular Weight268.71 g/mol
Exact Mass268.08
IUPAC Name2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(Cn2cncn2)nc2c1CCNC2
InChIInChI=1S/C10H12N6O.ClH/c17-10-7-1-2-11-3-8(7)14-9(15-10)4-16-6-12-5-13-16;/h5-6,11H,1-4H2,(H,14,15,17);1H
InChIKeyDCTQPWOERUAKNP-UHFFFAOYSA-N
XLogP-0.52
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride (CID 154897279) is 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride is Cl.O=c1[nH]c(Cn2cncn2)nc2c1CCNC2.
What is the InChIKey of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride?
The InChIKey is DCTQPWOERUAKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O.ClH/c17-10-7-1-2-11-3-8(7)14-9(15-10)4-16-6-12-5-13-16;/h5-6,11H,1-4H2,(H,14,15,17);1H.
What are the key properties of 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride?
2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride has a molecular weight of 268.71 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 154897279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).