3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole

C19H23N5O — CID 166355120

IUPAC3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole
SMILESCn1nc(-c2cnn(Cc3ccccc3)c2)nc1CC[C@H]1CCCO1
InChIInChI=1S/C19H23N5O/c1-23-18(10-9-17-8-5-11-25-17)21-19(22-23)16-12-20-24(14-16)13-15-6-3-2-4-7-15/h2-4,6-7,12,14,17H,5,8-11,13H2,1H3/t17-/m1/s1
InChIKeyVNKAFNAEKIPNGK-QGZVFWFLSA-N
MW337.43 g/mol
LogP2.84
Rot. Bonds6

About 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole

3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole (PubChem CID 166355120) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole
PubChem CID166355120
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole
SMILESCn1nc(-c2cnn(Cc3ccccc3)c2)nc1CC[C@H]1CCCO1
InChIInChI=1S/C19H23N5O/c1-23-18(10-9-17-8-5-11-25-17)21-19(22-23)16-12-20-24(14-16)13-15-6-3-2-4-7-15/h2-4,6-7,12,14,17H,5,8-11,13H2,1H3/t17-/m1/s1
InChIKeyVNKAFNAEKIPNGK-QGZVFWFLSA-N
XLogP2.84
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-[[5-(1-benzylpyrazol-4-yl)-2-methyl-1,2,4-triazol-3-yl]methyl]oxolan-3-ol
CID 166354877
1-[2-(oxolan-2-yl)ethyl]-4-phenylpyrazole
CID 119034768
1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 4768948
1-(1-benzylpyrazol-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389953
4-(chloromethyl)-1-[2-(oxolan-2-yl)ethyl]pyrazole
CID 65165440
3-[2-(oxolan-2-yl)ethyl]-4-phenyl-1,2,4-triazole
CID 115393361
1-benzyl-N-[3-(oxolan-2-ylmethoxy)propyl]pyrazole-4-carboxamide
CID 86909424
1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410457
1-(1-benzylpyrazol-3-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94182642
5-(1-benzylpyrazol-4-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959479
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 87002771

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
The IUPAC name of 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole (CID 166355120) is 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole is Cn1nc(-c2cnn(Cc3ccccc3)c2)nc1CC[C@H]1CCCO1.
What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
The InChIKey is VNKAFNAEKIPNGK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23-18(10-9-17-8-5-11-25-17)21-19(22-23)16-12-20-24(14-16)13-15-6-3-2-4-7-15/h2-4,6-7,12,14,17H,5,8-11,13H2,1H3/t17-/m1/s1.
What are the key properties of 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole has a molecular weight of 337.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrazol-4-yl)-1-methyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole is sourced from PubChem (CID 166355120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).