trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide

C14H18N4O2S — CID 126822945

IUPACtrans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-2-18-10-15-17-14(18)9-16-21(19,20)13-8-12(13)11-6-4-3-5-7-11/h3-7,10,12-13,16H,2,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyCLABGFPAESSPDV-QWHCGFSZSA-N
MW306.39 g/mol
LogP1.27
Rot. Bonds6

About trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide

trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide (PubChem CID 126822945) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide
PubChem CID126822945
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Nametrans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-2-18-10-15-17-14(18)9-16-21(19,20)13-8-12(13)11-6-4-3-5-7-11/h3-7,10,12-13,16H,2,8-9H2,1H3/t12-,13+/m0/s1
InChIKeyCLABGFPAESSPDV-QWHCGFSZSA-N
XLogP1.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide?
The IUPAC name of trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide (CID 126822945) is trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide.
What is the SMILES notation for trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide?
The canonical SMILES for trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide is CCn1cnnc1CNS(=O)(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide?
The InChIKey is CLABGFPAESSPDV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-18-10-15-17-14(18)9-16-21(19,20)13-8-12(13)11-6-4-3-5-7-11/h3-7,10,12-13,16H,2,8-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide?
trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide has a molecular weight of 306.39 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylcyclopropane-1-sulfonamide is sourced from PubChem (CID 126822945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).