methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate

C21H20N6O3S — CID 135616664

IUPACmethyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccncc1
InChIInChI=1S/C21H20N6O3S/c1-3-10-27-18(13-6-8-22-9-7-13)25-26-21(27)31-12-17-23-16-11-14(20(29)30-2)4-5-15(16)19(28)24-17/h4-9,11H,3,10,12H2,1-2H3,(H,23,24,28)
InChIKeyNMXCIGJMCQTXKL-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.07
Rot. Bonds7

About methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate

methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (PubChem CID 135616664) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
PubChem CID135616664
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Namemethyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
SMILESCCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccncc1
InChIInChI=1S/C21H20N6O3S/c1-3-10-27-18(13-6-8-22-9-7-13)25-26-21(27)31-12-17-23-16-11-14(20(29)30-2)4-5-15(16)19(28)24-17/h4-9,11H,3,10,12H2,1-2H3,(H,23,24,28)
InChIKeyNMXCIGJMCQTXKL-UHFFFAOYSA-N
XLogP3.07
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1-ethylimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309525
methyl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135780426
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490
methyl 2-[(2,4-difluorophenyl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135585239
methyl 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135767801
methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135408010
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
methyl 2-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136674397
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate (CID 135616664) is methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is CCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccncc1.
What is the InChIKey of methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
The InChIKey is NMXCIGJMCQTXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-3-10-27-18(13-6-8-22-9-7-13)25-26-21(27)31-12-17-23-16-11-14(20(29)30-2)4-5-15(16)19(28)24-17/h4-9,11H,3,10,12H2,1-2H3,(H,23,24,28).
What are the key properties of methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate has a molecular weight of 436.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135616664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).