4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C17H15ClN6O2S — CID 133420883

IUPAC4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN6O2S/c1-2-23-16(11-5-7-12(8-6-11)24(25)26)21-22-17(23)27-14-9-13(18)19-15(20-14)10-3-4-10/h5-10H,2-4H2,1H3
InChIKeyLQDAXBMIHMCNJO-UHFFFAOYSA-N
MW402.87 g/mol
LogP4.35
Rot. Bonds6

About 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 133420883) has the molecular formula C17H15ClN6O2S and a molecular weight of 402.87 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID133420883
Molecular FormulaC17H15ClN6O2S
Molecular Weight402.87 g/mol
Exact Mass402.07
IUPAC Name4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15ClN6O2S/c1-2-23-16(11-5-7-12(8-6-11)24(25)26)21-22-17(23)27-14-9-13(18)19-15(20-14)10-3-4-10/h5-10H,2-4H2,1H3
InChIKeyLQDAXBMIHMCNJO-UHFFFAOYSA-N
XLogP4.35
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-cyclopropylpyrimidine
CID 133432876
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
4-chloro-2-cyclopropyl-6-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133432670
4-chloro-2-cyclopropyl-6-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133420956
4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
CID 133444102
(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 125142433
N'-(6-chloro-2-cyclopropylpyrimidin-4-yl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133431823
3-cyclopropyl-5-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
CID 133426974
4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
CID 80936390
4-chloro-2-cyclopropyl-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine
CID 80970415
4-chloro-6-(4-chlorophenyl)sulfanyl-2-cyclopropylpyrimidine
CID 80951761
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 38113705

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 133420883) is 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is CCn1c(Sc2cc(Cl)nc(C3CC3)n2)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is LQDAXBMIHMCNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2S/c1-2-23-16(11-5-7-12(8-6-11)24(25)26)21-22-17(23)27-14-9-13(18)19-15(20-14)10-3-4-10/h5-10H,2-4H2,1H3.
What are the key properties of 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 402.87 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 133420883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).