3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole

C13H21N5O2S — CID 99843404

IUPAC3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(C)nnc1S(=O)(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H21N5O2S/c1-5-7-17-11(4)14-15-13(17)21(19,20)9-12-6-8-18(16-12)10(2)3/h6,8,10H,5,7,9H2,1-4H3
InChIKeyNSZPFWDUADPWBK-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.75
Rot. Bonds6

About 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole

3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole (PubChem CID 99843404) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole
PubChem CID99843404
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(C)nnc1S(=O)(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H21N5O2S/c1-5-7-17-11(4)14-15-13(17)21(19,20)9-12-6-8-18(16-12)10(2)3/h6,8,10H,5,7,9H2,1-4H3
InChIKeyNSZPFWDUADPWBK-UHFFFAOYSA-N
XLogP1.75
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-cyclopropyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-1,2,4-triazol-3-yl]pyridine
CID 167955844
5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline
CID 81192733
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine
CID 81194177
3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
CID 103973541
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
CID 66113467
2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 64772577
N-[(1-propan-2-ylpyrazol-3-yl)methyl]butanamide
CID 171523336
2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442521
1-(1-propan-2-ylpyrazol-3-yl)-N-propylpentan-2-amine
CID 64771198
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butanoic acid
CID 81009367
1-(1-propan-2-ylpyrazol-3-yl)hexan-3-amine
CID 64773654
1-(1-propan-2-ylpyrazol-3-yl)hexane-2,3-diol
CID 103454908

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole (CID 99843404) is 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole is CCCn1c(C)nnc1S(=O)(=O)Cc1ccn(C(C)C)n1.
What is the InChIKey of 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole?
The InChIKey is NSZPFWDUADPWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-5-7-17-11(4)14-15-13(17)21(19,20)9-12-6-8-18(16-12)10(2)3/h6,8,10H,5,7,9H2,1-4H3.
What are the key properties of 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole?
3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole has a molecular weight of 311.41 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 99843404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).